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

C21H24Cl2N6O — CID 140626508

IUPACN-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CCC#N)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C21H24Cl2N6O/c1-13(2)26-20-25-11-15-7-9-29(12-19(15)27-20)21(30)28-18(4-3-8-24)14-5-6-16(22)17(23)10-14/h5-6,10-11,13,18H,3-4,7,9,12H2,1-2H3,(H,28,30)(H,25,26,27)/t18-/m1/s1
InChIKeyGOMVFWUINXVVRD-GOSISDBHSA-N
MW447.37 g/mol
LogP4.72
Rot. Bonds6

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

N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 140626508) has the molecular formula C21H24Cl2N6O and a molecular weight of 447.37 g/mol. Its IUPAC name is N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID140626508
Molecular FormulaC21H24Cl2N6O
Molecular Weight447.37 g/mol
Exact Mass446.14
IUPAC NameN-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CCC#N)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C21H24Cl2N6O/c1-13(2)26-20-25-11-15-7-9-29(12-19(15)27-20)21(30)28-18(4-3-8-24)14-5-6-16(22)17(23)10-14/h5-6,10-11,13,18H,3-4,7,9,12H2,1-2H3,(H,28,30)(H,25,26,27)/t18-/m1/s1
InChIKeyGOMVFWUINXVVRD-GOSISDBHSA-N
XLogP4.72
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 140626508) is N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CCC#N)c1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is GOMVFWUINXVVRD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24Cl2N6O/c1-13(2)26-20-25-11-15-7-9-29(12-19(15)27-20)21(30)28-18(4-3-8-24)14-5-6-16(22)17(23)10-14/h5-6,10-11,13,18H,3-4,7,9,12H2,1-2H3,(H,28,30)(H,25,26,27)/t18-/m1/s1.
What are the key properties of N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-cyano-1-(3,4-dichlorophenyl)propyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140626508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).