5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

C26H36N6O5 — CID 67276057

IUPAC5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
SMILESC[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc2c1C(C(C)(C)C)N(C(=O)O)CC2
InChIInChI=1S/C26H36N6O5/c1-16-15-37-14-12-31(16)23-20-19(9-11-32(25(35)36)21(20)26(2,3)4)29-22(30-23)17-5-7-18(8-6-17)28-24(34)27-10-13-33/h5-8,16,21,33H,9-15H2,1-4H3,(H,35,36)(H2,27,28,34)/t16-,21?/m0/s1
InChIKeyWOZUYNQYVCNJFG-BJQOMGFOSA-N
MW512.61 g/mol
LogP3.11
Rot. Bonds5

About 5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (PubChem CID 67276057) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
PubChem CID67276057
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
SMILESC[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc2c1C(C(C)(C)C)N(C(=O)O)CC2
InChIInChI=1S/C26H36N6O5/c1-16-15-37-14-12-31(16)23-20-19(9-11-32(25(35)36)21(20)26(2,3)4)29-22(30-23)17-5-7-18(8-6-17)28-24(34)27-10-13-33/h5-8,16,21,33H,9-15H2,1-4H3,(H,35,36)(H2,27,28,34)/t16-,21?/m0/s1
InChIKeyWOZUYNQYVCNJFG-BJQOMGFOSA-N
XLogP3.11
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-hydroxyethyl)-3-[4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912976
1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 67176579
1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)-7-pyrimidin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67176426
1-(2-hydroxyethyl)-3-[4-[4-(3-methylmorpholin-4-yl)pyrimidin-2-yl]phenyl]urea
CID 67382757
2-[2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)acetamide
CID 67177131
1-(2-hydroxyethyl)-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
CID 145420428
(5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66688354
2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66686909
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-(2-hydroxyethyl)-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57427784
1-cyclopropyl-3-[4-[5-methyl-4-(3-methylmorpholin-4-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 78107357
1-[4-[6-(2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 46912888

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (CID 67276057) is 5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc2c1C(C(C)(C)C)N(C(=O)O)CC2.
What is the InChIKey of 5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is WOZUYNQYVCNJFG-BJQOMGFOSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-16-15-37-14-12-31(16)23-20-19(9-11-32(25(35)36)21(20)26(2,3)4)29-22(30-23)17-5-7-18(8-6-17)28-24(34)27-10-13-33/h5-8,16,21,33H,9-15H2,1-4H3,(H,35,36)(H2,27,28,34)/t16-,21?/m0/s1.
What are the key properties of 5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?
5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 3.11, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67276057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).