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

C30H38ClFN8O3 — CID 158932611

IUPAC1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone
SMILESCN1CCN(Cc2ccc(Nc3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1
InChIInChI=1S/C30H38ClFN8O3/c1-37-8-10-39(11-9-37)20-21-2-4-22(5-3-21)35-25-7-6-23(28(43)27(25)31)26(42)19-34-30-33-18-24(32)29(36-30)40-14-12-38(13-15-40)16-17-41/h2-7,18,35,41,43H,8-17,19-20H2,1H3,(H,33,34,36)
InChIKeyMKMRVCHBJRGIRQ-UHFFFAOYSA-N
MW613.14 g/mol
LogP2.87
Rot. Bonds11

About 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]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]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone (PubChem CID 158932611) has the molecular formula C30H38ClFN8O3 and a molecular weight of 613.14 g/mol. Its IUPAC name is 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]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]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone
PubChem CID158932611
Molecular FormulaC30H38ClFN8O3
Molecular Weight613.14 g/mol
Exact Mass612.27
IUPAC Name1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone
SMILESCN1CCN(Cc2ccc(Nc3ccc(C(=O)CNc4ncc(F)c(N5CCN(CCO)CC5)n4)c(O)c3Cl)cc2)CC1
InChIInChI=1S/C30H38ClFN8O3/c1-37-8-10-39(11-9-37)20-21-2-4-22(5-3-21)35-25-7-6-23(28(43)27(25)31)26(42)19-34-30-33-18-24(32)29(36-30)40-14-12-38(13-15-40)16-17-41/h2-7,18,35,41,43H,8-17,19-20H2,1H3,(H,33,34,36)
InChIKeyMKMRVCHBJRGIRQ-UHFFFAOYSA-N
XLogP2.87
TPSA120.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.14
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]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]anilino]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]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone (CID 158932611) is 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]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]anilino]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]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone is CN1CCN(Cc2ccc(Nc3ccc(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]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone?
The InChIKey is MKMRVCHBJRGIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN8O3/c1-37-8-10-39(11-9-37)20-21-2-4-22(5-3-21)35-25-7-6-23(28(43)27(25)31)26(42)19-34-30-33-18-24(32)29(36-30)40-14-12-38(13-15-40)16-17-41/h2-7,18,35,41,43H,8-17,19-20H2,1H3,(H,33,34,36).
What are the key properties of 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]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]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone has a molecular weight of 613.14 g/mol, XLogP of 2.87, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-hydroxy-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenyl]-2-[[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]amino]ethanone is sourced from PubChem (CID 158932611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).