3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate

C23H27ClN6O3 — CID 58450142

IUPAC3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCOCCCOC(=O)N1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1
InChIInChI=1S/C23H27ClN6O3/c1-32-13-4-14-33-23(31)30-11-9-29(10-12-30)21-18-16-27-22(28-20(18)7-8-25-21)26-15-17-5-2-3-6-19(17)24/h2-3,5-8,16H,4,9-15H2,1H3,(H,26,27,28)
InChIKeySMZRYCQNBIHLEH-UHFFFAOYSA-N
MW470.96 g/mol
LogP3.59
Rot. Bonds8

About 3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate

3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 58450142) has the molecular formula C23H27ClN6O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID58450142
Molecular FormulaC23H27ClN6O3
Molecular Weight470.96 g/mol
Exact Mass470.18
IUPAC Name3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCOCCCOC(=O)N1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1
InChIInChI=1S/C23H27ClN6O3/c1-32-13-4-14-33-23(31)30-11-9-29(10-12-30)21-18-16-27-22(28-20(18)7-8-25-21)26-15-17-5-2-3-6-19(17)24/h2-3,5-8,16H,4,9-15H2,1H3,(H,26,27,28)
InChIKeySMZRYCQNBIHLEH-UHFFFAOYSA-N
XLogP3.59
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-3-yl] N-(3-methoxypropyl)carbamate
CID 71256456
1-[4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-3-(diethylamino)propan-1-one
CID 58450115
1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-cyclopropylpiperidine-4-carboxamide
CID 46221917
1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-prop-2-enylpiperidine-4-carboxamide
CID 46221919
1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide
CID 58450164
1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 46221722
[1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-4-yl] N-(furan-2-ylmethyl)carbamate
CID 71256402
1-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-3-carboxamide
CID 58450136
[1-[2-[(4-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46222358
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
N-[(2-chlorophenyl)methyl]-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105167
ethyl 4-[3-[(1S)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperazine-1-carboxylate
CID 41070869

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of 3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate (CID 58450142) is 3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for 3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for 3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate is COCCCOC(=O)N1CCN(c2nccc3nc(NCc4ccccc4Cl)ncc23)CC1.
What is the InChIKey of 3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is SMZRYCQNBIHLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O3/c1-32-13-4-14-33-23(31)30-11-9-29(10-12-30)21-18-16-27-22(28-20(18)7-8-25-21)26-15-17-5-2-3-6-19(17)24/h2-3,5-8,16H,4,9-15H2,1H3,(H,26,27,28).
What are the key properties of 3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 470.96 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 4-[2-[(2-chlorophenyl)methylamino]pyrido[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58450142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).