2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide

C28H33N7O3 — CID 90463328

IUPAC2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(NC[C@@H](C)O)nc(N2CCOCC2)n1
InChIInChI=1S/C28H33N7O3/c1-18-5-6-21(32-26(37)20-7-8-30-24(13-20)28(3,4)17-29)14-22(18)23-15-25(31-16-19(2)36)34-27(33-23)35-9-11-38-12-10-35/h5-8,13-15,19,36H,9-12,16H2,1-4H3,(H,32,37)(H,31,33,34)/t19-/m1/s1
InChIKeyYSAXIPGNWBQMDN-LJQANCHMSA-N
MW515.62 g/mol
LogP3.53
Rot. Bonds8

About 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 90463328) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID90463328
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(NC[C@@H](C)O)nc(N2CCOCC2)n1
InChIInChI=1S/C28H33N7O3/c1-18-5-6-21(32-26(37)20-7-8-30-24(13-20)28(3,4)17-29)14-22(18)23-15-25(31-16-19(2)36)34-27(33-23)35-9-11-38-12-10-35/h5-8,13-15,19,36H,9-12,16H2,1-4H3,(H,32,37)(H,31,33,34)/t19-/m1/s1
InChIKeyYSAXIPGNWBQMDN-LJQANCHMSA-N
XLogP3.53
TPSA136.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide (CID 90463328) is 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(NC[C@@H](C)O)nc(N2CCOCC2)n1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is YSAXIPGNWBQMDN-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-18-5-6-21(32-26(37)20-7-8-30-24(13-20)28(3,4)17-29)14-22(18)23-15-25(31-16-19(2)36)34-27(33-23)35-9-11-38-12-10-35/h5-8,13-15,19,36H,9-12,16H2,1-4H3,(H,32,37)(H,31,33,34)/t19-/m1/s1.
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 90463328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).