[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride

C27H35ClFN7O3 — CID 68973877

IUPAC[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C4CCOCC4)n3)cc2)CC1.Cl
InChIInChI=1S/C27H34FN7O3.ClH/c1-19-29-18-24(35(19)22-7-14-38-15-8-22)25-23(28)17-30-27(32-25)31-21-5-3-20(4-6-21)26(36)34-11-9-33(10-12-34)13-16-37-2;/h3-6,17-18,22H,7-16H2,1-2H3,(H,30,31,32);1H
InChIKeyUBIUTRJXLUTLDV-UHFFFAOYSA-N
MW560.07 g/mol
LogP3.71
Rot. Bonds8

About [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride

[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 68973877) has the molecular formula C27H35ClFN7O3 and a molecular weight of 560.07 g/mol. Its IUPAC name is [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID68973877
Molecular FormulaC27H35ClFN7O3
Molecular Weight560.07 g/mol
Exact Mass559.25
IUPAC Name[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C4CCOCC4)n3)cc2)CC1.Cl
InChIInChI=1S/C27H34FN7O3.ClH/c1-19-29-18-24(35(19)22-7-14-38-15-8-22)25-23(28)17-30-27(32-25)31-21-5-3-20(4-6-21)26(36)34-11-9-33(10-12-34)13-16-37-2;/h3-6,17-18,22H,7-16H2,1-2H3,(H,30,31,32);1H
InChIKeyUBIUTRJXLUTLDV-UHFFFAOYSA-N
XLogP3.71
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.07
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride (CID 68973877) is [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride is COCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C4CCOCC4)n3)cc2)CC1.Cl.
What is the InChIKey of [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is UBIUTRJXLUTLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O3.ClH/c1-19-29-18-24(35(19)22-7-14-38-15-8-22)25-23(28)17-30-27(32-25)31-21-5-3-20(4-6-21)26(36)34-11-9-33(10-12-34)13-16-37-2;/h3-6,17-18,22H,7-16H2,1-2H3,(H,30,31,32);1H.
What are the key properties of [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride?
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 560.07 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 68973877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).