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

C20H26ClFN6O — CID 90645271

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCNC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H26ClFN6O/c1-12(2)25-19-24-9-14-6-7-28(11-18(14)26-19)20(29)27-17(10-23-3)13-4-5-16(22)15(21)8-13/h4-5,8-9,12,17,23H,6-7,10-11H2,1-3H3,(H,27,29)(H,24,25,26)/t17-/m1/s1
InChIKeyCQQANIKFEZFTAB-QGZVFWFLSA-N
MW420.92 g/mol
LogP3.12
Rot. Bonds6

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645271) has the molecular formula C20H26ClFN6O and a molecular weight of 420.92 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645271
Molecular FormulaC20H26ClFN6O
Molecular Weight420.92 g/mol
Exact Mass420.18
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCNC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H26ClFN6O/c1-12(2)25-19-24-9-14-6-7-28(11-18(14)26-19)20(29)27-17(10-23-3)13-4-5-16(22)15(21)8-13/h4-5,8-9,12,17,23H,6-7,10-11H2,1-3H3,(H,27,29)(H,24,25,26)/t17-/m1/s1
InChIKeyCQQANIKFEZFTAB-QGZVFWFLSA-N
XLogP3.12
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)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)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645271) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CNC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is CQQANIKFEZFTAB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26ClFN6O/c1-12(2)25-19-24-9-14-6-7-28(11-18(14)26-19)20(29)27-17(10-23-3)13-4-5-16(22)15(21)8-13/h4-5,8-9,12,17,23H,6-7,10-11H2,1-3H3,(H,27,29)(H,24,25,26)/t17-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).