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

C22H22ClFN6O2 — CID 90645286

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCc1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)ccn1
InChIInChI=1S/C22H22ClFN6O2/c1-13-8-16(4-6-25-13)27-21-26-10-15-5-7-30(11-19(15)28-21)22(32)29-20(12-31)14-2-3-18(24)17(23)9-14/h2-4,6,8-10,20,31H,5,7,11-12H2,1H3,(H,29,32)(H,25,26,27,28)/t20-/m1/s1
InChIKeyYDGXBGVSINILPS-HXUWFJFHSA-N
MW456.91 g/mol
LogP3.52
Rot. Bonds5

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645286) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645286
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCc1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)ccn1
InChIInChI=1S/C22H22ClFN6O2/c1-13-8-16(4-6-25-13)27-21-26-10-15-5-7-30(11-19(15)28-21)22(32)29-20(12-31)14-2-3-18(24)17(23)9-14/h2-4,6,8-10,20,31H,5,7,11-12H2,1H3,(H,29,32)(H,25,26,27,28)/t20-/m1/s1
InChIKeyYDGXBGVSINILPS-HXUWFJFHSA-N
XLogP3.52
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-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-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-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-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645286) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-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-[(2-methyl-4-pyridinyl)amino]-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-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is Cc1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)ccn1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is YDGXBGVSINILPS-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c1-13-8-16(4-6-25-13)27-21-26-10-15-5-7-30(11-19(15)28-21)22(32)29-20(12-31)14-2-3-18(24)17(23)9-14/h2-4,6,8-10,20,31H,5,7,11-12H2,1H3,(H,29,32)(H,25,26,27,28)/t20-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).