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

C21H23Cl2N7O — CID 118369613

IUPACN-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)NC(c1ccc(Cl)c(Cl)c1)c1ccn[nH]1)CC2
InChIInChI=1S/C21H23Cl2N7O/c1-12(2)26-20-24-10-14-6-8-30(11-18(14)27-20)21(31)28-19(17-5-7-25-29-17)13-3-4-15(22)16(23)9-13/h3-5,7,9-10,12,19H,6,8,11H2,1-2H3,(H,25,29)(H,28,31)(H,24,26,27)
InChIKeyLPJWPHYIVPUWCV-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.18
Rot. Bonds5

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

N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369613) has the molecular formula C21H23Cl2N7O and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118369613
Molecular FormulaC21H23Cl2N7O
Molecular Weight460.37 g/mol
Exact Mass459.13
IUPAC NameN-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)NC(c1ccc(Cl)c(Cl)c1)c1ccn[nH]1)CC2
InChIInChI=1S/C21H23Cl2N7O/c1-12(2)26-20-24-10-14-6-8-30(11-18(14)27-20)21(31)28-19(17-5-7-25-29-17)13-3-4-15(22)16(23)9-13/h3-5,7,9-10,12,19H,6,8,11H2,1-2H3,(H,25,29)(H,28,31)(H,24,26,27)
InChIKeyLPJWPHYIVPUWCV-UHFFFAOYSA-N
XLogP4.18
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369613) is N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)NC(c1ccc(Cl)c(Cl)c1)c1ccn[nH]1)CC2.
What is the InChIKey of N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is LPJWPHYIVPUWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N7O/c1-12(2)26-20-24-10-14-6-8-30(11-18(14)27-20)21(31)28-19(17-5-7-25-29-17)13-3-4-15(22)16(23)9-13/h3-5,7,9-10,12,19H,6,8,11H2,1-2H3,(H,25,29)(H,28,31)(H,24,26,27).
What are the key properties of N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 460.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-(1H-pyrazol-5-yl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).