N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C20H27ClN6O — CID 140626419

IUPACN-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)NC(CCN)c1cccc(Cl)c1)CC2
InChIInChI=1S/C20H27ClN6O/c1-13(2)24-19-23-11-15-7-9-27(12-18(15)25-19)20(28)26-17(6-8-22)14-4-3-5-16(21)10-14/h3-5,10-11,13,17H,6-9,12,22H2,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyWYGXUAAIDRXAGU-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.11
Rot. Bonds6

About N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 140626419) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID140626419
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC NameN-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)NC(CCN)c1cccc(Cl)c1)CC2
InChIInChI=1S/C20H27ClN6O/c1-13(2)24-19-23-11-15-7-9-27(12-18(15)25-19)20(28)26-17(6-8-22)14-4-3-5-16(21)10-14/h3-5,10-11,13,17H,6-9,12,22H2,1-2H3,(H,26,28)(H,23,24,25)
InChIKeyWYGXUAAIDRXAGU-UHFFFAOYSA-N
XLogP3.11
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 140626419) is N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)NC(CCN)c1cccc(Cl)c1)CC2.
What is the InChIKey of N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is WYGXUAAIDRXAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-13(2)24-19-23-11-15-7-9-27(12-18(15)25-19)20(28)26-17(6-8-22)14-4-3-5-16(21)10-14/h3-5,10-11,13,17H,6-9,12,22H2,1-2H3,(H,26,28)(H,23,24,25).
What are the key properties of N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(3-chlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140626419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).