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

C25H31ClFN9O — CID 166627633

IUPAC(5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)CC1
InChIInChI=1S/C25H31ClFN9O/c1-3-34-8-10-35(11-9-34)23-14-21(29-22-12-16(2)32-33-22)30-25(31-23)28-18-6-7-36(15-18)24(37)19-13-17(26)4-5-20(19)27/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,28,29,30,31,32,33)/t18-/m0/s1
InChIKeyRFTLWULOUYPWBT-SFHVURJKSA-N
MW528.04 g/mol
LogP3.51
Rot. Bonds7

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

(5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 166627633) has the molecular formula C25H31ClFN9O and a molecular weight of 528.04 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID166627633
Molecular FormulaC25H31ClFN9O
Molecular Weight528.04 g/mol
Exact Mass527.23
IUPAC Name(5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)CC1
InChIInChI=1S/C25H31ClFN9O/c1-3-34-8-10-35(11-9-34)23-14-21(29-22-12-16(2)32-33-22)30-25(31-23)28-18-6-7-36(15-18)24(37)19-13-17(26)4-5-20(19)27/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,28,29,30,31,32,33)/t18-/m0/s1
InChIKeyRFTLWULOUYPWBT-SFHVURJKSA-N
XLogP3.51
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.04
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (CID 166627633) is (5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)CC1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is RFTLWULOUYPWBT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31ClFN9O/c1-3-34-8-10-35(11-9-34)23-14-21(29-22-12-16(2)32-33-22)30-25(31-23)28-18-6-7-36(15-18)24(37)19-13-17(26)4-5-20(19)27/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,28,29,30,31,32,33)/t18-/m0/s1.
What are the key properties of (5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
(5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 528.04 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 166627633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).