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

C25H30ClF2N9O — CID 166630557

IUPAC(4-chloro-2,3-difluorophenyl)-[(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)c4ccc(Cl)c(F)c4F)C3)n2)CC1
InChIInChI=1S/C25H30ClF2N9O/c1-3-35-8-10-36(11-9-35)21-13-19(30-20-12-15(2)33-34-20)31-25(32-21)29-16-6-7-37(14-16)24(38)17-4-5-18(26)23(28)22(17)27/h4-5,12-13,16H,3,6-11,14H2,1-2H3,(H3,29,30,31,32,33,34)/t16-/m0/s1
InChIKeyKMWLQLWCWDKMIQ-INIZCTEOSA-N
MW546.03 g/mol
LogP3.65
Rot. Bonds7

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

(4-chloro-2,3-difluorophenyl)-[(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 166630557) has the molecular formula C25H30ClF2N9O and a molecular weight of 546.03 g/mol. Its IUPAC name is (4-chloro-2,3-difluorophenyl)-[(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(4-chloro-2,3-difluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID166630557
Molecular FormulaC25H30ClF2N9O
Molecular Weight546.03 g/mol
Exact Mass545.22
IUPAC Name(4-chloro-2,3-difluorophenyl)-[(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)c4ccc(Cl)c(F)c4F)C3)n2)CC1
InChIInChI=1S/C25H30ClF2N9O/c1-3-35-8-10-36(11-9-35)21-13-19(30-20-12-15(2)33-34-20)31-25(32-21)29-16-6-7-37(14-16)24(38)17-4-5-18(26)23(28)22(17)27/h4-5,12-13,16H,3,6-11,14H2,1-2H3,(H3,29,30,31,32,33,34)/t16-/m0/s1
InChIKeyKMWLQLWCWDKMIQ-INIZCTEOSA-N
XLogP3.65
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.03
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,3-difluorophenyl)-[(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 (4-chloro-2,3-difluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (CID 166630557) is (4-chloro-2,3-difluorophenyl)-[(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 (4-chloro-2,3-difluorophenyl)-[(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 (4-chloro-2,3-difluorophenyl)-[(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)c4ccc(Cl)c(F)c4F)C3)n2)CC1.
What is the InChIKey of (4-chloro-2,3-difluorophenyl)-[(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 KMWLQLWCWDKMIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30ClF2N9O/c1-3-35-8-10-36(11-9-35)21-13-19(30-20-12-15(2)33-34-20)31-25(32-21)29-16-6-7-37(14-16)24(38)17-4-5-18(26)23(28)22(17)27/h4-5,12-13,16H,3,6-11,14H2,1-2H3,(H3,29,30,31,32,33,34)/t16-/m0/s1.
What are the key properties of (4-chloro-2,3-difluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
(4-chloro-2,3-difluorophenyl)-[(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 546.03 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,3-difluorophenyl)-[(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 166630557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).