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

C30H43N7O3 — CID 155533055

IUPAC4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(C)C)nc2N1C1CCCC1
InChIInChI=1S/C30H43N7O3/c1-6-24-29(39)36(5)25-18-31-30(34-27(25)37(24)22-9-7-8-10-22)33-23-12-11-20(17-26(23)40-19(2)3)28(38)32-21-13-15-35(4)16-14-21/h11-12,17-19,21-22,24H,6-10,13-16H2,1-5H3,(H,32,38)(H,31,33,34)/t24-/m1/s1
InChIKeyMCVXORPOSRGRKJ-XMMPIXPASA-N
MW549.72 g/mol
LogP4.34
Rot. Bonds8

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

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide (PubChem CID 155533055) has the molecular formula C30H43N7O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide
PubChem CID155533055
Molecular FormulaC30H43N7O3
Molecular Weight549.72 g/mol
Exact Mass549.34
IUPAC Name4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(C)C)nc2N1C1CCCC1
InChIInChI=1S/C30H43N7O3/c1-6-24-29(39)36(5)25-18-31-30(34-27(25)37(24)22-9-7-8-10-22)33-23-12-11-20(17-26(23)40-19(2)3)28(38)32-21-13-15-35(4)16-14-21/h11-12,17-19,21-22,24H,6-10,13-16H2,1-5H3,(H,32,38)(H,31,33,34)/t24-/m1/s1
InChIKeyMCVXORPOSRGRKJ-XMMPIXPASA-N
XLogP4.34
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.72
LogP ≤ 54.34
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]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide?
The IUPAC name of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide (CID 155533055) is 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide.
What is the SMILES notation for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide?
The canonical SMILES for 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(C)C)nc2N1C1CCCC1.
What is the InChIKey of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide?
The InChIKey is MCVXORPOSRGRKJ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H43N7O3/c1-6-24-29(39)36(5)25-18-31-30(34-27(25)37(24)22-9-7-8-10-22)33-23-12-11-20(17-26(23)40-19(2)3)28(38)32-21-13-15-35(4)16-14-21/h11-12,17-19,21-22,24H,6-10,13-16H2,1-5H3,(H,32,38)(H,31,33,34)/t24-/m1/s1.
What are the key properties of 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide?
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide has a molecular weight of 549.72 g/mol, XLogP of 4.34, 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]-N-(1-methylpiperidin-4-yl)-3-propan-2-yloxybenzamide is sourced from PubChem (CID 155533055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).