1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide

C21H22F3N7O2 — CID 57400314

IUPAC1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCNCC3)ccc2OC(F)(F)F)n1
InChIInChI=1S/C21H22F3N7O2/c1-30-12-13(19(25)32)10-17(30)15-4-5-27-20(28-15)29-16-11-14(31-8-6-26-7-9-31)2-3-18(16)33-21(22,23)24/h2-5,10-12,26H,6-9H2,1H3,(H2,25,32)(H,27,28,29)
InChIKeyNWYFEBANPAQUIZ-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.63
Rot. Bonds6

About 1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide

1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide (PubChem CID 57400314) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide
PubChem CID57400314
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCNCC3)ccc2OC(F)(F)F)n1
InChIInChI=1S/C21H22F3N7O2/c1-30-12-13(19(25)32)10-17(30)15-4-5-27-20(28-15)29-16-11-14(31-8-6-26-7-9-31)2-3-18(16)33-21(22,23)24/h2-5,10-12,26H,6-9H2,1H3,(H2,25,32)(H,27,28,29)
InChIKeyNWYFEBANPAQUIZ-UHFFFAOYSA-N
XLogP2.63
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide (CID 57400314) is 1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide is Cn1cc(C(N)=O)cc1-c1ccnc(Nc2cc(N3CCNCC3)ccc2OC(F)(F)F)n1.
What is the InChIKey of 1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide?
The InChIKey is NWYFEBANPAQUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-30-12-13(19(25)32)10-17(30)15-4-5-27-20(28-15)29-16-11-14(31-8-6-26-7-9-31)2-3-18(16)33-21(22,23)24/h2-5,10-12,26H,6-9H2,1H3,(H2,25,32)(H,27,28,29).
What are the key properties of 1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide?
1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 461.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-[5-piperazin-1-yl-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 57400314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).