4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide

C29H43N7O3 — CID 11376098

IUPAC4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C(C)C)CC2)ccc1Nc1ncc2c(n1)N(CCC(C)C)C(C)C(=O)N2C
InChIInChI=1S/C29H43N7O3/c1-18(2)10-15-36-20(5)28(38)34(6)24-17-30-29(33-26(24)36)32-23-9-8-21(16-25(23)39-7)27(37)31-22-11-13-35(14-12-22)19(3)4/h8-9,16-20,22H,10-15H2,1-7H3,(H,31,37)(H,30,32,33)
InChIKeyDQKVRQKLGXTFLV-UHFFFAOYSA-N
MW537.71 g/mol
LogP4.05
Rot. Bonds9

About 4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide

4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide (PubChem CID 11376098) has the molecular formula C29H43N7O3 and a molecular weight of 537.71 g/mol. Its IUPAC name is 4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
PubChem CID11376098
Molecular FormulaC29H43N7O3
Molecular Weight537.71 g/mol
Exact Mass537.34
IUPAC Name4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C(C)C)CC2)ccc1Nc1ncc2c(n1)N(CCC(C)C)C(C)C(=O)N2C
InChIInChI=1S/C29H43N7O3/c1-18(2)10-15-36-20(5)28(38)34(6)24-17-30-29(33-26(24)36)32-23-9-8-21(16-25(23)39-7)27(37)31-22-11-13-35(14-12-22)19(3)4/h8-9,16-20,22H,10-15H2,1-7H3,(H,31,37)(H,30,32,33)
InChIKeyDQKVRQKLGXTFLV-UHFFFAOYSA-N
XLogP4.05
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 11238573
4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
CID 171355050
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide
CID 11489338
4-[[(7R)-5,7-dimethyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 11157114
4-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 163818079
4-[(9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 24936043
4-[[(7S)-9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25015396
4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 42610722
4-[[(7R)-8-tert-butyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-iodopiperidin-4-yl)-3-methoxybenzamide
CID 145208012
4-[(9-cyclopentyl-7-ethynyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 143783258
4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 11549087
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944

Frequently Asked Questions

What is the IUPAC name of 4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide (CID 11376098) is 4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C(C)C)CC2)ccc1Nc1ncc2c(n1)N(CCC(C)C)C(C)C(=O)N2C.
What is the InChIKey of 4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
The InChIKey is DQKVRQKLGXTFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O3/c1-18(2)10-15-36-20(5)28(38)34(6)24-17-30-29(33-26(24)36)32-23-9-8-21(16-25(23)39-7)27(37)31-22-11-13-35(14-12-22)19(3)4/h8-9,16-20,22H,10-15H2,1-7H3,(H,31,37)(H,30,32,33).
What are the key properties of 4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide has a molecular weight of 537.71 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 11376098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).