[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone

C26H31F4N9O — CID 166626124

IUPAC[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(C(F)(F)F)cc4F)C3)n2)CC1
InChIInChI=1S/C26H31F4N9O/c1-3-37-8-10-38(11-9-37)23-14-21(32-22-12-16(2)35-36-22)33-25(34-23)31-18-6-7-39(15-18)24(40)19-5-4-17(13-20(19)27)26(28,29)30/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,31,32,33,34,35,36)/t18-/m0/s1
InChIKeyYVWJBZVZSGDVLG-SFHVURJKSA-N
MW561.59 g/mol
LogP3.88
Rot. Bonds7

About [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone

[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 166626124) has the molecular formula C26H31F4N9O and a molecular weight of 561.59 g/mol. Its IUPAC name is [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
PubChem CID166626124
Molecular FormulaC26H31F4N9O
Molecular Weight561.59 g/mol
Exact Mass561.26
IUPAC Name[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(C(F)(F)F)cc4F)C3)n2)CC1
InChIInChI=1S/C26H31F4N9O/c1-3-37-8-10-38(11-9-37)23-14-21(32-22-12-16(2)35-36-22)33-25(34-23)31-18-6-7-39(15-18)24(40)19-5-4-17(13-20(19)27)26(28,29)30/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,31,32,33,34,35,36)/t18-/m0/s1
InChIKeyYVWJBZVZSGDVLG-SFHVURJKSA-N
XLogP3.88
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone (CID 166626124) is [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone is CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(C(F)(F)F)cc4F)C3)n2)CC1.
What is the InChIKey of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is YVWJBZVZSGDVLG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31F4N9O/c1-3-37-8-10-38(11-9-37)23-14-21(32-22-12-16(2)35-36-22)33-25(34-23)31-18-6-7-39(15-18)24(40)19-5-4-17(13-20(19)27)26(28,29)30/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,31,32,33,34,35,36)/t18-/m0/s1.
What are the key properties of [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone?
[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 561.59 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 166626124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).