(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C27H30F3N7O2 — CID 162764923

IUPAC(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccnc(N)n2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H30F3N7O2/c1-17-2-3-20(33-26(38)37-7-5-18(16-37)15-27(28,29)30)14-21(17)19-12-23(22-4-6-32-25(31)35-22)34-24(13-19)36-8-10-39-11-9-36/h2-4,6,12-14,18H,5,7-11,15-16H2,1H3,(H,33,38)(H2,31,32,35)/t18-/m0/s1
InChIKeyNKSBKWPUINOJNR-SFHVURJKSA-N
MW541.58 g/mol
LogP4.74
Rot. Bonds5

About (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764923) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764923
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccnc(N)n2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H30F3N7O2/c1-17-2-3-20(33-26(38)37-7-5-18(16-37)15-27(28,29)30)14-21(17)19-12-23(22-4-6-32-25(31)35-22)34-24(13-19)36-8-10-39-11-9-36/h2-4,6,12-14,18H,5,7-11,15-16H2,1H3,(H,33,38)(H2,31,32,35)/t18-/m0/s1
InChIKeyNKSBKWPUINOJNR-SFHVURJKSA-N
XLogP4.74
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764923) is (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2ccnc(N)n2)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is NKSBKWPUINOJNR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-17-2-3-20(33-26(38)37-7-5-18(16-37)15-27(28,29)30)14-21(17)19-12-23(22-4-6-32-25(31)35-22)34-24(13-19)36-8-10-39-11-9-36/h2-4,6,12-14,18H,5,7-11,15-16H2,1H3,(H,33,38)(H2,31,32,35)/t18-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2-aminopyrimidin-4-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).