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

C32H45N7O3 — CID 118277818

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIInChI=1S/C32H45N7O3/c1-4-26-31(41)38(3)27-20-33-32(36-29(27)39(26)23-9-5-6-10-23)35-25-14-13-21(19-28(25)42-24-11-7-8-12-24)30(40)34-22-15-17-37(2)18-16-22/h13-14,19-20,22-24,26H,4-12,15-18H2,1-3H3,(H,34,40)(H,33,35,36)/t26-/m1/s1
InChIKeyOTKIKJDBYKBEOE-AREMUKBSSA-N
MW575.76 g/mol
LogP4.87
Rot. Bonds8

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 118277818) has the molecular formula C32H45N7O3 and a molecular weight of 575.76 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID118277818
Molecular FormulaC32H45N7O3
Molecular Weight575.76 g/mol
Exact Mass575.36
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIInChI=1S/C32H45N7O3/c1-4-26-31(41)38(3)27-20-33-32(36-29(27)39(26)23-9-5-6-10-23)35-25-14-13-21(19-28(25)42-24-11-7-8-12-24)30(40)34-22-15-17-37(2)18-16-22/h13-14,19-20,22-24,26H,4-12,15-18H2,1-3H3,(H,34,40)(H,33,35,36)/t26-/m1/s1
InChIKeyOTKIKJDBYKBEOE-AREMUKBSSA-N
XLogP4.87
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.76
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide (CID 118277818) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is OTKIKJDBYKBEOE-AREMUKBSSA-N. The full InChI is InChI=1S/C32H45N7O3/c1-4-26-31(41)38(3)27-20-33-32(36-29(27)39(26)23-9-5-6-10-23)35-25-14-13-21(19-28(25)42-24-11-7-8-12-24)30(40)34-22-15-17-37(2)18-16-22/h13-14,19-20,22-24,26H,4-12,15-18H2,1-3H3,(H,34,40)(H,33,35,36)/t26-/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 575.76 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-cyclopentyloxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 118277818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).