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

C19H24ClFN6O — CID 90645270

IUPACN-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-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](CN)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C19H24ClFN6O/c1-11(2)24-18-23-9-13-5-6-27(10-17(13)25-18)19(28)26-16(8-22)12-3-4-15(21)14(20)7-12/h3-4,7,9,11,16H,5-6,8,10,22H2,1-2H3,(H,26,28)(H,23,24,25)/t16-/m1/s1
InChIKeyOYQCTXJSPXUAFH-MRXNPFEDSA-N
MW406.89 g/mol
LogP2.86
Rot. Bonds5

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

N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645270) has the molecular formula C19H24ClFN6O and a molecular weight of 406.89 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645270
Molecular FormulaC19H24ClFN6O
Molecular Weight406.89 g/mol
Exact Mass406.17
IUPAC NameN-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-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](CN)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C19H24ClFN6O/c1-11(2)24-18-23-9-13-5-6-27(10-17(13)25-18)19(28)26-16(8-22)12-3-4-15(21)14(20)7-12/h3-4,7,9,11,16H,5-6,8,10,22H2,1-2H3,(H,26,28)(H,23,24,25)/t16-/m1/s1
InChIKeyOYQCTXJSPXUAFH-MRXNPFEDSA-N
XLogP2.86
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-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-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645270) is N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-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](CN)c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is OYQCTXJSPXUAFH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24ClFN6O/c1-11(2)24-18-23-9-13-5-6-27(10-17(13)25-18)19(28)26-16(8-22)12-3-4-15(21)14(20)7-12/h3-4,7,9,11,16H,5-6,8,10,22H2,1-2H3,(H,26,28)(H,23,24,25)/t16-/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 406.89 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).