5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C81H114N18O10 — CID 159022357

IUPAC5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCC1(C)CC(=O)CO1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN([C@@H]2COC(C)(C)C2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN([C@H]2COC(C)(C)C2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCNC3)cc1
InChIInChI=1S/2C27H38N6O3.C21H28N6O2.C6H10O2/c2*1-5-28-26(34)29-20-8-6-19(7-9-20)24-30-23-15-32(21-14-27(3,4)36-17-21)11-10-22(23)25(31-24)33-12-13-35-16-18(33)2;1-3-23-21(28)24-16-6-4-15(5-7-16)19-25-18-12-22-9-8-17(18)20(26-19)27-10-11-29-13-14(27)2;1-6(2)3-5(7)4-8-6/h2*6-9,18,21H,5,10-17H2,1-4H3,(H2,28,29,34);4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,28);3-4H2,1-2H3/t18-,21+;18-,21-;14-;/m000./s1
InChIKeyJTVYSHMPXMORNJ-HXBSZWAFSA-N
MW1499.92 g/mol
LogP9.78
Rot. Bonds14

About 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 159022357) has the molecular formula C81H114N18O10 and a molecular weight of 1499.92 g/mol. Its IUPAC name is 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID159022357
Molecular FormulaC81H114N18O10
Molecular Weight1499.92 g/mol
Exact Mass1498.90
IUPAC Name5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCC1(C)CC(=O)CO1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN([C@@H]2COC(C)(C)C2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN([C@H]2COC(C)(C)C2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCNC3)cc1
InChIInChI=1S/2C27H38N6O3.C21H28N6O2.C6H10O2/c2*1-5-28-26(34)29-20-8-6-19(7-9-20)24-30-23-15-32(21-14-27(3,4)36-17-21)11-10-22(23)25(31-24)33-12-13-35-16-18(33)2;1-3-23-21(28)24-16-6-4-15(5-7-16)19-25-18-12-22-9-8-17(18)20(26-19)27-10-11-29-13-14(27)2;1-6(2)3-5(7)4-8-6/h2*6-9,18,21H,5,10-17H2,1-4H3,(H2,28,29,34);4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,28);3-4H2,1-2H3/t18-,21+;18-,21-;14-;/m000./s1
InChIKeyJTVYSHMPXMORNJ-HXBSZWAFSA-N
XLogP9.78
TPSA301.41 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001499.92
LogP ≤ 59.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59239484
1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 73265277
1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67276455
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methanesulfonic acid
CID 71719397
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxolan-3-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 158752884
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239131
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene
CID 159670925
N-ethyl-2-[2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
CID 67177466
1-[4-[7-(2-aminoacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67276592
1-ethyl-3-[4-[6-ethyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912386
1-[4-[7-(2-amino-2-methylpropanoyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67177015
1-[4-[7-(2-cyanoacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59239342

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 159022357) is 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CC1(C)CC(=O)CO1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN([C@@H]2COC(C)(C)C2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN([C@H]2COC(C)(C)C2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCNC3)cc1.
What is the InChIKey of 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is JTVYSHMPXMORNJ-HXBSZWAFSA-N. The full InChI is InChI=1S/2C27H38N6O3.C21H28N6O2.C6H10O2/c2*1-5-28-26(34)29-20-8-6-19(7-9-20)24-30-23-15-32(21-14-27(3,4)36-17-21)11-10-22(23)25(31-24)33-12-13-35-16-18(33)2;1-3-23-21(28)24-16-6-4-15(5-7-16)19-25-18-12-22-9-8-17(18)20(26-19)27-10-11-29-13-14(27)2;1-6(2)3-5(7)4-8-6/h2*6-9,18,21H,5,10-17H2,1-4H3,(H2,28,29,34);4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,28);3-4H2,1-2H3/t18-,21+;18-,21-;14-;/m000./s1.
What are the key properties of 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 1499.92 g/mol, XLogP of 9.78, 14 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyloxolan-3-one;1-[4-[7-[(3S)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-[4-[7-[(3R)-5,5-dimethyloxolan-3-yl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 159022357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).