1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone

C30H37ClFN7O3 — CID 158932609

IUPAC1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone
SMILESCN1CCN(Cc2ccc(-c3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1
InChIInChI=1S/C30H37ClFN7O3/c1-36-8-10-38(11-9-36)20-21-2-4-22(5-3-21)23-6-7-24(28(42)27(23)31)26(41)19-34-30-33-18-25(32)29(35-30)39-14-12-37(13-15-39)16-17-40/h2-7,18,40,42H,8-17,19-20H2,1H3,(H,33,34,35)
InChIKeyQLPSWZKJBKJEFE-UHFFFAOYSA-N
MW598.12 g/mol
LogP2.80
Rot. Bonds10

About 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone

1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone (PubChem CID 158932609) has the molecular formula C30H37ClFN7O3 and a molecular weight of 598.12 g/mol. Its IUPAC name is 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone.

Molecular Properties

Compound Name1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone
PubChem CID158932609
Molecular FormulaC30H37ClFN7O3
Molecular Weight598.12 g/mol
Exact Mass597.26
IUPAC Name1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone
SMILESCN1CCN(Cc2ccc(-c3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1
InChIInChI=1S/C30H37ClFN7O3/c1-36-8-10-38(11-9-36)20-21-2-4-22(5-3-21)23-6-7-24(28(42)27(23)31)26(41)19-34-30-33-18-25(32)29(35-30)39-14-12-37(13-15-39)16-17-40/h2-7,18,40,42H,8-17,19-20H2,1H3,(H,33,34,35)
InChIKeyQLPSWZKJBKJEFE-UHFFFAOYSA-N
XLogP2.80
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.12
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone?
The IUPAC name of 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone (CID 158932609) is 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone.
What is the SMILES notation for 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone?
The canonical SMILES for 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone is CN1CCN(Cc2ccc(-c3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1.
What is the InChIKey of 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone?
The InChIKey is QLPSWZKJBKJEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O3/c1-36-8-10-38(11-9-36)20-21-2-4-22(5-3-21)23-6-7-24(28(42)27(23)31)26(41)19-34-30-33-18-25(32)29(35-30)39-14-12-37(13-15-39)16-17-40/h2-7,18,40,42H,8-17,19-20H2,1H3,(H,33,34,35).
What are the key properties of 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone?
1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone has a molecular weight of 598.12 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone is sourced from PubChem (CID 158932609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).