2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C27H29N5O3 — CID 90442601

IUPAC2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1ccnc(N2CCO[C@H](CO)C2)c1
InChIInChI=1S/C27H29N5O3/c1-18-4-5-21(31-26(34)20-7-8-29-24(12-20)27(2,3)17-28)14-23(18)19-6-9-30-25(13-19)32-10-11-35-22(15-32)16-33/h4-9,12-14,22,33H,10-11,15-16H2,1-3H3,(H,31,34)/t22-/m0/s1
InChIKeyPGYUGYRBRUPMST-QFIPXVFZSA-N
MW471.56 g/mol
LogP3.70
Rot. Bonds6

About 2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90442601) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90442601
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1ccnc(N2CCO[C@H](CO)C2)c1
InChIInChI=1S/C27H29N5O3/c1-18-4-5-21(31-26(34)20-7-8-29-24(12-20)27(2,3)17-28)14-23(18)19-6-9-30-25(13-19)32-10-11-35-22(15-32)16-33/h4-9,12-14,22,33H,10-11,15-16H2,1-3H3,(H,31,34)/t22-/m0/s1
InChIKeyPGYUGYRBRUPMST-QFIPXVFZSA-N
XLogP3.70
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 90442601) is 2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1ccnc(N2CCO[C@H](CO)C2)c1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is PGYUGYRBRUPMST-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-18-4-5-21(31-26(34)20-7-8-29-24(12-20)27(2,3)17-28)14-23(18)19-6-9-30-25(13-19)32-10-11-35-22(15-32)16-33/h4-9,12-14,22,33H,10-11,15-16H2,1-3H3,(H,31,34)/t22-/m0/s1.
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90442601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).