5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine

C17H21ClF3N7 — CID 118390087

IUPAC5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NC3CC4CN(CC(F)(F)F)CC4C3)n2)cn1
InChIInChI=1S/C17H21ClF3N7/c1-27-8-13(4-23-27)25-16-22-5-14(18)15(26-16)24-12-2-10-6-28(7-11(10)3-12)9-17(19,20)21/h4-5,8,10-12H,2-3,6-7,9H2,1H3,(H2,22,24,25,26)
InChIKeyOUQLXOHGWYNDKX-UHFFFAOYSA-N
MW415.85 g/mol
LogP3.29
Rot. Bonds5

About 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine

5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine (PubChem CID 118390087) has the molecular formula C17H21ClF3N7 and a molecular weight of 415.85 g/mol. Its IUPAC name is 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine
PubChem CID118390087
Molecular FormulaC17H21ClF3N7
Molecular Weight415.85 g/mol
Exact Mass415.15
IUPAC Name5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(Cl)c(NC3CC4CN(CC(F)(F)F)CC4C3)n2)cn1
InChIInChI=1S/C17H21ClF3N7/c1-27-8-13(4-23-27)25-16-22-5-14(18)15(26-16)24-12-2-10-6-28(7-11(10)3-12)9-17(19,20)21/h4-5,8,10-12H,2-3,6-7,9H2,1H3,(H2,22,24,25,26)
InChIKeyOUQLXOHGWYNDKX-UHFFFAOYSA-N
XLogP3.29
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine (CID 118390087) is 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(Cl)c(NC3CC4CN(CC(F)(F)F)CC4C3)n2)cn1.
What is the InChIKey of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is OUQLXOHGWYNDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3N7/c1-27-8-13(4-23-27)25-16-22-5-14(18)15(26-16)24-12-2-10-6-28(7-11(10)3-12)9-17(19,20)21/h4-5,8,10-12H,2-3,6-7,9H2,1H3,(H2,22,24,25,26).
What are the key properties of 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine?
5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 415.85 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(1-methylpyrazol-4-yl)-4-N-[2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118390087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).