[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C23H28FN7O — CID 25176840

IUPAC[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C
InChIInChI=1S/C23H28FN7O/c1-15(2)31-16(3)25-14-20(31)21-19(24)13-26-23(28-21)27-18-7-5-17(6-8-18)22(32)30-11-9-29(4)10-12-30/h5-8,13-15H,9-12H2,1-4H3,(H,26,27,28)
InChIKeyIOKHECWXZNKBBH-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.50
Rot. Bonds5

About [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 25176840) has the molecular formula C23H28FN7O and a molecular weight of 437.52 g/mol. Its IUPAC name is [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID25176840
Molecular FormulaC23H28FN7O
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C
InChIInChI=1S/C23H28FN7O/c1-15(2)31-16(3)25-14-20(31)21-19(24)13-26-23(28-21)27-18-7-5-17(6-8-18)22(32)30-11-9-29(4)10-12-30/h5-8,13-15H,9-12H2,1-4H3,(H,26,27,28)
InChIKeyIOKHECWXZNKBBH-UHFFFAOYSA-N
XLogP3.50
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 25176840) is [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C(C)C.
What is the InChIKey of [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is IOKHECWXZNKBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O/c1-15(2)31-16(3)25-14-20(31)21-19(24)13-26-23(28-21)27-18-7-5-17(6-8-18)22(32)30-11-9-29(4)10-12-30/h5-8,13-15H,9-12H2,1-4H3,(H,26,27,28).
What are the key properties of [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 437.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 25176840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).