1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

C26H36N6O2 — CID 67276455

IUPAC1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2CCCC2)C3)cc1
InChIInChI=1S/C26H36N6O2/c1-3-27-26(33)28-20-10-8-19(9-11-20)24-29-23-16-31(21-6-4-5-7-21)13-12-22(23)25(30-24)32-14-15-34-17-18(32)2/h8-11,18,21H,3-7,12-17H2,1-2H3,(H2,27,28,33)/t18-/m0/s1
InChIKeyDVGJQKJHFIBNOB-SFHVURJKSA-N
MW464.61 g/mol
LogP3.81
Rot. Bonds5

About 1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea

1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 67276455) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
PubChem CID67276455
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2CCCC2)C3)cc1
InChIInChI=1S/C26H36N6O2/c1-3-27-26(33)28-20-10-8-19(9-11-20)24-29-23-16-31(21-6-4-5-7-21)13-12-22(23)25(30-24)32-14-15-34-17-18(32)2/h8-11,18,21H,3-7,12-17H2,1-2H3,(H2,27,28,33)/t18-/m0/s1
InChIKeyDVGJQKJHFIBNOB-SFHVURJKSA-N
XLogP3.81
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea with MolForge

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Related Compounds

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-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-[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
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-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-[[(2R)-oxolan-2-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 59239539
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
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
N-cyclobutyl-2-[2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
CID 67176785
1-[4-[7-[(2R)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67176880
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 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) is 1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2CCCC2)C3)cc1.
What is the InChIKey of 1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The InChIKey is DVGJQKJHFIBNOB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-3-27-26(33)28-20-10-8-19(9-11-20)24-29-23-16-31(21-6-4-5-7-21)13-12-22(23)25(30-24)32-14-15-34-17-18(32)2/h8-11,18,21H,3-7,12-17H2,1-2H3,(H2,27,28,33)/t18-/m0/s1.
What are the key properties of 1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 464.61 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-cyclopentyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 67276455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).