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

C22H20ClF2N5O2 — CID 90645281

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1
InChIInChI=1S/C22H20ClF2N5O2/c23-17-9-13(1-6-18(17)25)20(12-31)29-22(32)30-8-7-14-10-26-21(28-19(14)11-30)27-16-4-2-15(24)3-5-16/h1-6,9-10,20,31H,7-8,11-12H2,(H,29,32)(H,26,27,28)/t20-/m1/s1
InChIKeyGZSVVWUDPZNIFB-HXUWFJFHSA-N
MW459.88 g/mol
LogP3.95
Rot. Bonds5

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645281) has the molecular formula C22H20ClF2N5O2 and a molecular weight of 459.88 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645281
Molecular FormulaC22H20ClF2N5O2
Molecular Weight459.88 g/mol
Exact Mass459.13
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1
InChIInChI=1S/C22H20ClF2N5O2/c23-17-9-13(1-6-18(17)25)20(12-31)29-22(32)30-8-7-14-10-26-21(28-19(14)11-30)27-16-4-2-15(24)3-5-16/h1-6,9-10,20,31H,7-8,11-12H2,(H,29,32)(H,26,27,28)/t20-/m1/s1
InChIKeyGZSVVWUDPZNIFB-HXUWFJFHSA-N
XLogP3.95
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645281) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-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-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(Nc3ccc(F)cc3)nc2C1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is GZSVVWUDPZNIFB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2/c23-17-9-13(1-6-18(17)25)20(12-31)29-22(32)30-8-7-14-10-26-21(28-19(14)11-30)27-16-4-2-15(24)3-5-16/h1-6,9-10,20,31H,7-8,11-12H2,(H,29,32)(H,26,27,28)/t20-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 459.88 g/mol, XLogP of 3.95, 5 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-hydroxyethyl]-2-(4-fluoroanilino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).