N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide

C27H32FN5O4 — CID 90460965

IUPACN-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)O)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1F
InChIInChI=1S/C27H32FN5O4/c1-17-4-5-19(31-26(35)18-6-7-29-22(14-18)27(2,3)36)15-20(17)21-16-23(30-8-11-34)32-25(24(21)28)33-9-12-37-13-10-33/h4-7,14-16,34,36H,8-13H2,1-3H3,(H,30,32)(H,31,35)
InChIKeyCMEVTYASRCCPHH-UHFFFAOYSA-N
MW509.58 g/mol
LogP3.31
Rot. Bonds8

About N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide

N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide (PubChem CID 90460965) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide
PubChem CID90460965
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC NameN-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(C)O)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1F
InChIInChI=1S/C27H32FN5O4/c1-17-4-5-19(31-26(35)18-6-7-29-22(14-18)27(2,3)36)15-20(17)21-16-23(30-8-11-34)32-25(24(21)28)33-9-12-37-13-10-33/h4-7,14-16,34,36H,8-13H2,1-3H3,(H,30,32)(H,31,35)
InChIKeyCMEVTYASRCCPHH-UHFFFAOYSA-N
XLogP3.31
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide (CID 90460965) is N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(C)O)c2)cc1-c1cc(NCCO)nc(N2CCOCC2)c1F.
What is the InChIKey of N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide?
The InChIKey is CMEVTYASRCCPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-17-4-5-19(31-26(35)18-6-7-29-22(14-18)27(2,3)36)15-20(17)21-16-23(30-8-11-34)32-25(24(21)28)33-9-12-37-13-10-33/h4-7,14-16,34,36H,8-13H2,1-3H3,(H,30,32)(H,31,35).
What are the key properties of N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide?
N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoro-6-(2-hydroxyethylamino)-2-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 90460965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).