N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide

C31H37N5O2 — CID 11156507

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(CCc2nc3ncccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H37N5O2/c1-22(2)27(35(20-8-18-32)30(37)25-14-12-23(3)13-15-25)16-17-28-34-29-26(11-7-19-33-29)31(38)36(28)21-24-9-5-4-6-10-24/h4-7,9-15,19,22,27H,8,16-18,20-21,32H2,1-3H3
InChIKeyKZPHHLCSOHCPNW-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.60
Rot. Bonds11

About N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide (PubChem CID 11156507) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide
PubChem CID11156507
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)C(CCc2nc3ncccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C31H37N5O2/c1-22(2)27(35(20-8-18-32)30(37)25-14-12-23(3)13-15-25)16-17-28-34-29-26(11-7-19-33-29)31(38)36(28)21-24-9-5-4-6-10-24/h4-7,9-15,19,22,27H,8,16-18,20-21,32H2,1-3H3
InChIKeyKZPHHLCSOHCPNW-UHFFFAOYSA-N
XLogP4.60
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide (CID 11156507) is N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)C(CCc2nc3ncccc3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide?
The InChIKey is KZPHHLCSOHCPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-22(2)27(35(20-8-18-32)30(37)25-14-12-23(3)13-15-25)16-17-28-34-29-26(11-7-19-33-29)31(38)36(28)21-24-9-5-4-6-10-24/h4-7,9-15,19,22,27H,8,16-18,20-21,32H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide has a molecular weight of 511.67 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)-4-methylpentan-3-yl]-4-methylbenzamide is sourced from PubChem (CID 11156507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).