2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide

C26H30ClN7O — CID 70681387

IUPAC2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC4CC4)n3)cc2)CC1
InChIInChI=1S/C26H30ClN7O/c1-33-12-14-34(15-13-33)17-18-6-8-20(9-7-18)30-26-28-16-22(27)24(32-26)31-23-5-3-2-4-21(23)25(35)29-19-10-11-19/h2-9,16,19H,10-15,17H2,1H3,(H,29,35)(H2,28,30,31,32)
InChIKeyBKXXTRBEIQTIRE-UHFFFAOYSA-N
MW492.03 g/mol
LogP4.26
Rot. Bonds8

About 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide

2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide (PubChem CID 70681387) has the molecular formula C26H30ClN7O and a molecular weight of 492.03 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
PubChem CID70681387
Molecular FormulaC26H30ClN7O
Molecular Weight492.03 g/mol
Exact Mass491.22
IUPAC Name2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC4CC4)n3)cc2)CC1
InChIInChI=1S/C26H30ClN7O/c1-33-12-14-34(15-13-33)17-18-6-8-20(9-7-18)30-26-28-16-22(27)24(32-26)31-23-5-3-2-4-21(23)25(35)29-19-10-11-19/h2-9,16,19H,10-15,17H2,1H3,(H,29,35)(H2,28,30,31,32)
InChIKeyBKXXTRBEIQTIRE-UHFFFAOYSA-N
XLogP4.26
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide (CID 70681387) is 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC4CC4)n3)cc2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
The InChIKey is BKXXTRBEIQTIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O/c1-33-12-14-34(15-13-33)17-18-6-8-20(9-7-18)30-26-28-16-22(27)24(32-26)31-23-5-3-2-4-21(23)25(35)29-19-10-11-19/h2-9,16,19H,10-15,17H2,1H3,(H,29,35)(H2,28,30,31,32).
What are the key properties of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide?
2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide has a molecular weight of 492.03 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 70681387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).