N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C26H27F2N5O — CID 46127075

IUPACN-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCC1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)Nc2ccc(F)c(F)c2)CC3)CC1
InChIInChI=1S/C26H27F2N5O/c1-17-9-12-32(13-10-17)25-20-16-33(26(34)29-19-7-8-21(27)22(28)15-19)14-11-23(20)30-24(31-25)18-5-3-2-4-6-18/h2-8,15,17H,9-14,16H2,1H3,(H,29,34)
InChIKeyXFXGYKDOOKSFAP-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.25
Rot. Bonds3

About N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 46127075) has the molecular formula C26H27F2N5O and a molecular weight of 463.53 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID46127075
Molecular FormulaC26H27F2N5O
Molecular Weight463.53 g/mol
Exact Mass463.22
IUPAC NameN-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCC1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)Nc2ccc(F)c(F)c2)CC3)CC1
InChIInChI=1S/C26H27F2N5O/c1-17-9-12-32(13-10-17)25-20-16-33(26(34)29-19-7-8-21(27)22(28)15-19)14-11-23(20)30-24(31-25)18-5-3-2-4-6-18/h2-8,15,17H,9-14,16H2,1H3,(H,29,34)
InChIKeyXFXGYKDOOKSFAP-UHFFFAOYSA-N
XLogP5.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 46127075) is N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CC1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)Nc2ccc(F)c(F)c2)CC3)CC1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is XFXGYKDOOKSFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O/c1-17-9-12-32(13-10-17)25-20-16-33(26(34)29-19-7-8-21(27)22(28)15-19)14-11-23(20)30-24(31-25)18-5-3-2-4-6-18/h2-8,15,17H,9-14,16H2,1H3,(H,29,34).
What are the key properties of N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46127075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).