N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C26H25N5O2 — CID 162362072

IUPACN-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccccc1-c1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C26H25N5O2/c1-17-15-27-25-23(17)24(28-16-29-25)18-10-12-31(13-11-18)26(32)30-20-7-5-6-19(14-20)21-8-3-4-9-22(21)33-2/h3-10,14-16H,11-13H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyJQXCDKGYSPSCCF-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.26
Rot. Bonds4

About N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162362072) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162362072
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC NameN-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCOc1ccccc1-c1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C26H25N5O2/c1-17-15-27-25-23(17)24(28-16-29-25)18-10-12-31(13-11-18)26(32)30-20-7-5-6-19(14-20)21-8-3-4-9-22(21)33-2/h3-10,14-16H,11-13H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyJQXCDKGYSPSCCF-UHFFFAOYSA-N
XLogP5.26
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162362072) is N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is COc1ccccc1-c1cccc(NC(=O)N2CC=C(c3ncnc4[nH]cc(C)c34)CC2)c1.
What is the InChIKey of N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is JQXCDKGYSPSCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-17-15-27-25-23(17)24(28-16-29-25)18-10-12-31(13-11-18)26(32)30-20-7-5-6-19(14-20)21-8-3-4-9-22(21)33-2/h3-10,14-16H,11-13H2,1-2H3,(H,30,32)(H,27,28,29).
What are the key properties of N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyphenyl)phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162362072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).