4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C27H39N7O3 — CID 122187521

IUPAC4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1CC(C)C
InChIInChI=1S/C27H39N7O3/c1-7-21-26(36)33(5)22-15-28-27(31-24(22)34(21)16-17(2)3)30-20-9-8-18(14-23(20)37-6)25(35)29-19-10-12-32(4)13-11-19/h8-9,14-15,17,19,21H,7,10-13,16H2,1-6H3,(H,29,35)(H,28,30,31)/t21-/m1/s1
InChIKeyRZFGZSWFNYQBMG-OAQYLSRUSA-N
MW509.66 g/mol
LogP3.27
Rot. Bonds8

About 4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 122187521) has the molecular formula C27H39N7O3 and a molecular weight of 509.66 g/mol. Its IUPAC name is 4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID122187521
Molecular FormulaC27H39N7O3
Molecular Weight509.66 g/mol
Exact Mass509.31
IUPAC Name4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1CC(C)C
InChIInChI=1S/C27H39N7O3/c1-7-21-26(36)33(5)22-15-28-27(31-24(22)34(21)16-17(2)3)30-20-9-8-18(14-23(20)37-6)25(35)29-19-10-12-32(4)13-11-19/h8-9,14-15,17,19,21H,7,10-13,16H2,1-6H3,(H,29,35)(H,28,30,31)/t21-/m1/s1
InChIKeyRZFGZSWFNYQBMG-OAQYLSRUSA-N
XLogP3.27
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 122187521) is 4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1CC(C)C.
What is the InChIKey of 4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is RZFGZSWFNYQBMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H39N7O3/c1-7-21-26(36)33(5)22-15-28-27(31-24(22)34(21)16-17(2)3)30-20-9-8-18(14-23(20)37-6)25(35)29-19-10-12-32(4)13-11-19/h8-9,14-15,17,19,21H,7,10-13,16H2,1-6H3,(H,29,35)(H,28,30,31)/t21-/m1/s1.
What are the key properties of 4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 509.66 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-7-ethyl-5-methyl-8-(2-methylpropyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 122187521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).