2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide

C23H23ClN6O3 — CID 11852008

IUPAC2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(O)ccc4Cl)cn3)cc2)CC1
InChIInChI=1S/C23H23ClN6O3/c1-29-8-10-30(11-9-29)22(33)15-2-4-16(5-3-15)28-23-25-13-17(14-26-23)27-21(32)19-12-18(31)6-7-20(19)24/h2-7,12-14,31H,8-11H2,1H3,(H,27,32)(H,25,26,28)
InChIKeyFLEJSIWXUZBSML-UHFFFAOYSA-N
MW466.93 g/mol
LogP3.22
Rot. Bonds5

About 2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide

2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide (PubChem CID 11852008) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide
PubChem CID11852008
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(O)ccc4Cl)cn3)cc2)CC1
InChIInChI=1S/C23H23ClN6O3/c1-29-8-10-30(11-9-29)22(33)15-2-4-16(5-3-15)28-23-25-13-17(14-26-23)27-21(32)19-12-18(31)6-7-20(19)24/h2-7,12-14,31H,8-11H2,1H3,(H,27,32)(H,25,26,28)
InChIKeyFLEJSIWXUZBSML-UHFFFAOYSA-N
XLogP3.22
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of 2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide (CID 11852008) is 2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide is CN1CCN(C(=O)c2ccc(Nc3ncc(NC(=O)c4cc(O)ccc4Cl)cn3)cc2)CC1.
What is the InChIKey of 2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is FLEJSIWXUZBSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-29-8-10-30(11-9-29)22(33)15-2-4-16(5-3-15)28-23-25-13-17(14-26-23)27-21(32)19-12-18(31)6-7-20(19)24/h2-7,12-14,31H,8-11H2,1H3,(H,27,32)(H,25,26,28).
What are the key properties of 2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide?
2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 466.93 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-hydroxy-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 11852008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).