5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

C19H21F3N6S — CID 143946624

IUPAC5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCc1nc(NCC(F)(F)F)nc(NC2CCNC2)c1-c1nc2c(s1)C=CC=CC2
InChIInChI=1S/C19H21F3N6S/c1-11-15(17-27-13-5-3-2-4-6-14(13)29-17)16(26-12-7-8-23-9-12)28-18(25-11)24-10-19(20,21)22/h2-4,6,12,23H,5,7-10H2,1H3,(H2,24,25,26,28)
InChIKeyGJOSPTDFICSGLB-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.78
Rot. Bonds5

About 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 143946624) has the molecular formula C19H21F3N6S and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID143946624
Molecular FormulaC19H21F3N6S
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCc1nc(NCC(F)(F)F)nc(NC2CCNC2)c1-c1nc2c(s1)C=CC=CC2
InChIInChI=1S/C19H21F3N6S/c1-11-15(17-27-13-5-3-2-4-6-14(13)29-17)16(26-12-7-8-23-9-12)28-18(25-11)24-10-19(20,21)22/h2-4,6,12,23H,5,7-10H2,1H3,(H2,24,25,26,28)
InChIKeyGJOSPTDFICSGLB-UHFFFAOYSA-N
XLogP3.78
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 143946624) is 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is Cc1nc(NCC(F)(F)F)nc(NC2CCNC2)c1-c1nc2c(s1)C=CC=CC2.
What is the InChIKey of 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is GJOSPTDFICSGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6S/c1-11-15(17-27-13-5-3-2-4-6-14(13)29-17)16(26-12-7-8-23-9-12)28-18(25-11)24-10-19(20,21)22/h2-4,6,12,23H,5,7-10H2,1H3,(H2,24,25,26,28).
What are the key properties of 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine has a molecular weight of 422.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-4-N-pyrrolidin-3-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143946624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).