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4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide

C33H47N7O3 — CID 171081724

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N(C)C4CC(CC5CCNCC5)C4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C33H47N7O3/c1-5-27-32(42)39(3)28-20-35-33(37-30(28)40(27)24-8-6-7-9-24)36-26-11-10-23(19-29(26)43-4)31(41)38(2)25-17-22(18-25)16-21-12-14-34-15-13-21/h10-11,19-22,24-25,27,34H,5-9,12-18H2,1-4H3,(H,35,36,37)/t22?,25?,27-/m1/s1
InChIKeyLJOMDYKRMQTHPD-GHTCIJBCSA-N
MW589.79 g/mol
LogP4.97
Rot. Bonds9

About 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide (PubChem CID 171081724) has the molecular formula C33H47N7O3 and a molecular weight of 589.79 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide
PubChem CID171081724
Molecular FormulaC33H47N7O3
Molecular Weight589.79 g/mol
Exact Mass589.37
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N(C)C4CC(CC5CCNCC5)C4)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C33H47N7O3/c1-5-27-32(42)39(3)28-20-35-33(37-30(28)40(27)24-8-6-7-9-24)36-26-11-10-23(19-29(26)43-4)31(41)38(2)25-17-22(18-25)16-21-12-14-34-15-13-21/h10-11,19-22,24-25,27,34H,5-9,12-18H2,1-4H3,(H,35,36,37)/t22?,25?,27-/m1/s1
InChIKeyLJOMDYKRMQTHPD-GHTCIJBCSA-N
XLogP4.97
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.79
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide with MolForge

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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-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide (CID 171081724) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N(C)C4CC(CC5CCNCC5)C4)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide?
The InChIKey is LJOMDYKRMQTHPD-GHTCIJBCSA-N. The full InChI is InChI=1S/C33H47N7O3/c1-5-27-32(42)39(3)28-20-35-33(37-30(28)40(27)24-8-6-7-9-24)36-26-11-10-23(19-29(26)43-4)31(41)38(2)25-17-22(18-25)16-21-12-14-34-15-13-21/h10-11,19-22,24-25,27,34H,5-9,12-18H2,1-4H3,(H,35,36,37)/t22?,25?,27-/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide has a molecular weight of 589.79 g/mol, XLogP of 4.97, 9 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-methoxy-N-methyl-N-[3-(piperidin-4-ylmethyl)cyclobutyl]benzamide is sourced from PubChem (CID 171081724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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