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

C24H29Cl2FN10O — CID 166728116

IUPAC(2,6-dichloro-5-fluoro-3-pyridinyl)-[(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(F)c(Cl)nc4Cl)C3)n2)CC1
InChIInChI=1S/C24H29Cl2FN10O/c1-3-35-6-8-36(9-7-35)20-12-18(29-19-10-14(2)33-34-19)30-24(31-20)28-15-4-5-37(13-15)23(38)16-11-17(27)22(26)32-21(16)25/h10-12,15H,3-9,13H2,1-2H3,(H3,28,29,30,31,33,34)/t15-/m0/s1
InChIKeyHLGUZAFWPVXCKQ-HNNXBMFYSA-N
MW563.47 g/mol
LogP3.56
Rot. Bonds7

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

(2,6-dichloro-5-fluoro-3-pyridinyl)-[(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 166728116) has the molecular formula C24H29Cl2FN10O and a molecular weight of 563.47 g/mol. Its IUPAC name is (2,6-dichloro-5-fluoro-3-pyridinyl)-[(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(2,6-dichloro-5-fluoro-3-pyridinyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID166728116
Molecular FormulaC24H29Cl2FN10O
Molecular Weight563.47 g/mol
Exact Mass562.19
IUPAC Name(2,6-dichloro-5-fluoro-3-pyridinyl)-[(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(F)c(Cl)nc4Cl)C3)n2)CC1
InChIInChI=1S/C24H29Cl2FN10O/c1-3-35-6-8-36(9-7-35)20-12-18(29-19-10-14(2)33-34-19)30-24(31-20)28-15-4-5-37(13-15)23(38)16-11-17(27)22(26)32-21(16)25/h10-12,15H,3-9,13H2,1-2H3,(H3,28,29,30,31,33,34)/t15-/m0/s1
InChIKeyHLGUZAFWPVXCKQ-HNNXBMFYSA-N
XLogP3.56
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.47
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-5-fluoro-3-pyridinyl)-[(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 (2,6-dichloro-5-fluoro-3-pyridinyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone (CID 166728116) is (2,6-dichloro-5-fluoro-3-pyridinyl)-[(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 (2,6-dichloro-5-fluoro-3-pyridinyl)-[(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 (2,6-dichloro-5-fluoro-3-pyridinyl)-[(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(F)c(Cl)nc4Cl)C3)n2)CC1.
What is the InChIKey of (2,6-dichloro-5-fluoro-3-pyridinyl)-[(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 HLGUZAFWPVXCKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29Cl2FN10O/c1-3-35-6-8-36(9-7-35)20-12-18(29-19-10-14(2)33-34-19)30-24(31-20)28-15-4-5-37(13-15)23(38)16-11-17(27)22(26)32-21(16)25/h10-12,15H,3-9,13H2,1-2H3,(H3,28,29,30,31,33,34)/t15-/m0/s1.
What are the key properties of (2,6-dichloro-5-fluoro-3-pyridinyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone?
(2,6-dichloro-5-fluoro-3-pyridinyl)-[(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 563.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-5-fluoro-3-pyridinyl)-[(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 166728116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).