[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate

C24H29ClN6O3 — CID 71256456

IUPAC[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate
SMILESCOCCCNC(=O)OC1CCCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)C1
InChIInChI=1S/C24H29ClN6O3/c1-33-13-5-10-27-24(32)34-18-7-4-12-31(16-18)22-19-15-29-23(30-21(19)9-11-26-22)28-14-17-6-2-3-8-20(17)25/h2-3,6,8-9,11,15,18H,4-5,7,10,12-14,16H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyIXCWETUKJCVWCQ-UHFFFAOYSA-N
MW484.99 g/mol
LogP4.02
Rot. Bonds9

About [1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate

[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate (PubChem CID 71256456) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is [1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Name[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate
PubChem CID71256456
Molecular FormulaC24H29ClN6O3
Molecular Weight484.99 g/mol
Exact Mass484.20
IUPAC Name[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate
SMILESCOCCCNC(=O)OC1CCCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)C1
InChIInChI=1S/C24H29ClN6O3/c1-33-13-5-10-27-24(32)34-18-7-4-12-31(16-18)22-19-15-29-23(30-21(19)9-11-26-22)28-14-17-6-2-3-8-20(17)25/h2-3,6,8-9,11,15,18H,4-5,7,10,12-14,16H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyIXCWETUKJCVWCQ-UHFFFAOYSA-N
XLogP4.02
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate?
The IUPAC name of [1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate (CID 71256456) is [1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate.
What is the SMILES notation for [1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate?
The canonical SMILES for [1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate is COCCCNC(=O)OC1CCCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)C1.
What is the InChIKey of [1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate?
The InChIKey is IXCWETUKJCVWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3/c1-33-13-5-10-27-24(32)34-18-7-4-12-31(16-18)22-19-15-29-23(30-21(19)9-11-26-22)28-14-17-6-2-3-8-20(17)25/h2-3,6,8-9,11,15,18H,4-5,7,10,12-14,16H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of [1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate?
[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate has a molecular weight of 484.99 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 71256456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).