[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone

C22H25ClF3N7O — CID 71577983

IUPAC[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cn(C)c3cc(Nc4ncc(C(F)(F)F)c(NC)n4)c(Cl)cc23)CC1
InChIInChI=1S/C22H25ClF3N7O/c1-4-32-5-7-33(8-6-32)20(34)14-12-31(3)18-10-17(16(23)9-13(14)18)29-21-28-11-15(22(24,25)26)19(27-2)30-21/h9-12H,4-8H2,1-3H3,(H2,27,28,29,30)
InChIKeyQSGKISXSQGXOIV-UHFFFAOYSA-N
MW495.94 g/mol
LogP4.20
Rot. Bonds5

About [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone

[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 71577983) has the molecular formula C22H25ClF3N7O and a molecular weight of 495.94 g/mol. Its IUPAC name is [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID71577983
Molecular FormulaC22H25ClF3N7O
Molecular Weight495.94 g/mol
Exact Mass495.18
IUPAC Name[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cn(C)c3cc(Nc4ncc(C(F)(F)F)c(NC)n4)c(Cl)cc23)CC1
InChIInChI=1S/C22H25ClF3N7O/c1-4-32-5-7-33(8-6-32)20(34)14-12-31(3)18-10-17(16(23)9-13(14)18)29-21-28-11-15(22(24,25)26)19(27-2)30-21/h9-12H,4-8H2,1-3H3,(H2,27,28,29,30)
InChIKeyQSGKISXSQGXOIV-UHFFFAOYSA-N
XLogP4.20
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone (CID 71577983) is [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cn(C)c3cc(Nc4ncc(C(F)(F)F)c(NC)n4)c(Cl)cc23)CC1.
What is the InChIKey of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is QSGKISXSQGXOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N7O/c1-4-32-5-7-33(8-6-32)20(34)14-12-31(3)18-10-17(16(23)9-13(14)18)29-21-28-11-15(22(24,25)26)19(27-2)30-21/h9-12H,4-8H2,1-3H3,(H2,27,28,29,30).
What are the key properties of [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone?
[5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 495.94 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-methyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-3-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 71577983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).