2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide

C31H35N5O3 — CID 86297889

IUPAC2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C31H35N5O3/c1-21-4-5-25(34-30(37)23-6-9-33-28(17-23)31(2,3)20-32)19-26(21)24-16-27(22-7-12-38-13-8-22)35-29(18-24)36-10-14-39-15-11-36/h4-6,9,16-19,22H,7-8,10-15H2,1-3H3,(H,34,37)
InChIKeyYWXHCAQISAEKBP-UHFFFAOYSA-N
MW525.65 g/mol
LogP5.24
Rot. Bonds6

About 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide (PubChem CID 86297889) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide
PubChem CID86297889
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1
InChIInChI=1S/C31H35N5O3/c1-21-4-5-25(34-30(37)23-6-9-33-28(17-23)31(2,3)20-32)19-26(21)24-16-27(22-7-12-38-13-8-22)35-29(18-24)36-10-14-39-15-11-36/h4-6,9,16-19,22H,7-8,10-15H2,1-3H3,(H,34,37)
InChIKeyYWXHCAQISAEKBP-UHFFFAOYSA-N
XLogP5.24
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide (CID 86297889) is 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(C2CCOCC2)nc(N2CCOCC2)c1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide?
The InChIKey is YWXHCAQISAEKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-21-4-5-25(34-30(37)23-6-9-33-28(17-23)31(2,3)20-32)19-26(21)24-16-27(22-7-12-38-13-8-22)35-29(18-24)36-10-14-39-15-11-36/h4-6,9,16-19,22H,7-8,10-15H2,1-3H3,(H,34,37).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[2-morpholin-4-yl-6-(oxan-4-yl)-4-pyridinyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 86297889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).