N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C24H27ClFN7O2 — CID 72679784

IUPACN-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C24H27ClFN7O2/c1-32-13-17(12-28-32)22(15-2-3-20(26)19(25)10-15)31-24(34)33-7-4-16-11-27-23(30-21(16)14-33)29-18-5-8-35-9-6-18/h2-3,10-13,18,22H,4-9,14H2,1H3,(H,31,34)(H,27,29,30)
InChIKeyQYRAZMPWRDZKFG-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.45
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 72679784) has the molecular formula C24H27ClFN7O2 and a molecular weight of 499.98 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID72679784
Molecular FormulaC24H27ClFN7O2
Molecular Weight499.98 g/mol
Exact Mass499.19
IUPAC NameN-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCn1cc(C(NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C24H27ClFN7O2/c1-32-13-17(12-28-32)22(15-2-3-20(26)19(25)10-15)31-24(34)33-7-4-16-11-27-23(30-21(16)14-33)29-18-5-8-35-9-6-18/h2-3,10-13,18,22H,4-9,14H2,1H3,(H,31,34)(H,27,29,30)
InChIKeyQYRAZMPWRDZKFG-UHFFFAOYSA-N
XLogP3.45
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-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-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 72679784) is N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is Cn1cc(C(NC(=O)N2CCc3cnc(NC4CCOCC4)nc3C2)c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is QYRAZMPWRDZKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O2/c1-32-13-17(12-28-32)22(15-2-3-20(26)19(25)10-15)31-24(34)33-7-4-16-11-27-23(30-21(16)14-33)29-18-5-8-35-9-6-18/h2-3,10-13,18,22H,4-9,14H2,1H3,(H,31,34)(H,27,29,30).
What are the key properties of N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 499.98 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72679784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).