3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide

C25H26ClN7O — CID 163218058

IUPAC3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)cc1C(=O)NC=C1CCCCC1
InChIInChI=1S/C25H26ClN7O/c1-32-15-19(26)18-12-17(8-9-22(18)32)29-25-27-11-10-20(30-25)21-13-23(33(2)31-21)24(34)28-14-16-6-4-3-5-7-16/h8-15H,3-7H2,1-2H3,(H,28,34)(H,27,29,30)
InChIKeyJRBFYFIRVOHODL-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.34
Rot. Bonds5

About 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide

3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 163218058) has the molecular formula C25H26ClN7O and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide
PubChem CID163218058
Molecular FormulaC25H26ClN7O
Molecular Weight475.98 g/mol
Exact Mass475.19
IUPAC Name3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)cc1C(=O)NC=C1CCCCC1
InChIInChI=1S/C25H26ClN7O/c1-32-15-19(26)18-12-17(8-9-22(18)32)29-25-27-11-10-20(30-25)21-13-23(33(2)31-21)24(34)28-14-16-6-4-3-5-7-16/h8-15H,3-7H2,1-2H3,(H,28,34)(H,27,29,30)
InChIKeyJRBFYFIRVOHODL-UHFFFAOYSA-N
XLogP5.34
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide (CID 163218058) is 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)cc1C(=O)NC=C1CCCCC1.
What is the InChIKey of 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is JRBFYFIRVOHODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O/c1-32-15-19(26)18-12-17(8-9-22(18)32)29-25-27-11-10-20(30-25)21-13-23(33(2)31-21)24(34)28-14-16-6-4-3-5-7-16/h8-15H,3-7H2,1-2H3,(H,28,34)(H,27,29,30).
What are the key properties of 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide?
3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-1-methylindol-5-yl)amino]pyrimidin-4-yl]-N-(cyclohexylidenemethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163218058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).