[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

C32H39F2N9O — CID 118859882

IUPAC[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CC2)CC1
InChIInChI=1S/C32H39F2N9O/c1-5-40-12-14-41(15-13-40)24-8-10-42(11-9-24)31(44)22-6-7-28(35-18-22)38-32-36-19-26(34)29(39-32)23-16-25(33)30-27(17-23)43(20(2)3)21(4)37-30/h6-7,16-20,24H,5,8-15H2,1-4H3,(H,35,36,38,39)
InChIKeyPYJLDBFOPXMFAC-UHFFFAOYSA-N
MW603.72 g/mol
LogP5.04
Rot. Bonds7

About [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone

[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 118859882) has the molecular formula C32H39F2N9O and a molecular weight of 603.72 g/mol. Its IUPAC name is [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
PubChem CID118859882
Molecular FormulaC32H39F2N9O
Molecular Weight603.72 g/mol
Exact Mass603.32
IUPAC Name[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CC2)CC1
InChIInChI=1S/C32H39F2N9O/c1-5-40-12-14-41(15-13-40)24-8-10-42(11-9-24)31(44)22-6-7-28(35-18-22)38-32-36-19-26(34)29(39-32)23-16-25(33)30-27(17-23)43(20(2)3)21(4)37-30/h6-7,16-20,24H,5,8-15H2,1-4H3,(H,35,36,38,39)
InChIKeyPYJLDBFOPXMFAC-UHFFFAOYSA-N
XLogP5.04
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone with MolForge

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CID 70116605

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone (CID 118859882) is [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is CCN1CCN(C2CCN(C(=O)c3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CC2)CC1.
What is the InChIKey of [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
The InChIKey is PYJLDBFOPXMFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N9O/c1-5-40-12-14-41(15-13-40)24-8-10-42(11-9-24)31(44)22-6-7-28(35-18-22)38-32-36-19-26(34)29(39-32)23-16-25(33)30-27(17-23)43(20(2)3)21(4)37-30/h6-7,16-20,24H,5,8-15H2,1-4H3,(H,35,36,38,39).
What are the key properties of [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone?
[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 603.72 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 118859882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).