N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C26H29F3N6O3 — CID 90461379

IUPACN-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC(C)(C)CO)n1
InChIInChI=1S/C26H29F3N6O3/c1-16-20(12-19(14-30-16)31-23(37)17-5-4-6-18(11-17)26(27,28)29)21-13-22(35-7-9-38-10-8-35)33-24(32-21)34-25(2,3)15-36/h4-6,11-14,36H,7-10,15H2,1-3H3,(H,31,37)(H,32,33,34)
InChIKeyXNMKLOSTCLYASB-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.14
Rot. Bonds7

About N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90461379) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90461379
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC NameN-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC(C)(C)CO)n1
InChIInChI=1S/C26H29F3N6O3/c1-16-20(12-19(14-30-16)31-23(37)17-5-4-6-18(11-17)26(27,28)29)21-13-22(35-7-9-38-10-8-35)33-24(32-21)34-25(2,3)15-36/h4-6,11-14,36H,7-10,15H2,1-3H3,(H,31,37)(H,32,33,34)
InChIKeyXNMKLOSTCLYASB-UHFFFAOYSA-N
XLogP4.14
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90461379) is N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC(C)(C)CO)n1.
What is the InChIKey of N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is XNMKLOSTCLYASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-16-20(12-19(14-30-16)31-23(37)17-5-4-6-18(11-17)26(27,28)29)21-13-22(35-7-9-38-10-8-35)33-24(32-21)34-25(2,3)15-36/h4-6,11-14,36H,7-10,15H2,1-3H3,(H,31,37)(H,32,33,34).
What are the key properties of N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 530.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90461379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).