N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H27ClN6O2 — CID 90645247

IUPACN-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H27ClN6O2/c1-2-20(15-3-4-16(12-25)19(24)11-15)29-23(31)30-8-5-17-13-26-22(28-21(17)14-30)27-18-6-9-32-10-7-18/h3-4,11,13,18,20H,2,5-10,14H2,1H3,(H,29,31)(H,26,27,28)/t20-/m1/s1
InChIKeyCCQSGDMLTCISMB-HXUWFJFHSA-N
MW454.96 g/mol
LogP3.81
Rot. Bonds5

About N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645247) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID90645247
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC NameN-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H27ClN6O2/c1-2-20(15-3-4-16(12-25)19(24)11-15)29-23(31)30-8-5-17-13-26-22(28-21(17)14-30)27-18-6-9-32-10-7-18/h3-4,11,13,18,20H,2,5-10,14H2,1H3,(H,29,31)(H,26,27,28)/t20-/m1/s1
InChIKeyCCQSGDMLTCISMB-HXUWFJFHSA-N
XLogP3.81
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645247) is N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is CCQSGDMLTCISMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-2-20(15-3-4-16(12-25)19(24)11-15)29-23(31)30-8-5-17-13-26-22(28-21(17)14-30)27-18-6-9-32-10-7-18/h3-4,11,13,18,20H,2,5-10,14H2,1H3,(H,29,31)(H,26,27,28)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chloro-4-cyanophenyl)propyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).