4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene

C24H33F3N6S — CID 143946381

IUPAC4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene
SMILESC#CCc1sc(-c2c(C)nc(NCC(F)(F)F)nc2N[C@H]2CC[C@@H](CN)C2)nc1CC.C=CC
InChIInChI=1S/C21H27F3N6S.C3H6/c1-4-6-16-15(5-2)29-19(31-16)17-12(3)27-20(26-11-21(22,23)24)30-18(17)28-14-8-7-13(9-14)10-25;1-3-2/h1,13-14H,5-11,25H2,2-3H3,(H2,26,27,28,30);3H,1H2,2H3/t13-,14+;/m1./s1
InChIKeyQWZNEJIZEGEEEL-DFQHDRSWSA-N
MW494.63 g/mol
LogP5.35
Rot. Bonds8

About 4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene

4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene (PubChem CID 143946381) has the molecular formula C24H33F3N6S and a molecular weight of 494.63 g/mol. Its IUPAC name is 4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene.

Molecular Properties

Compound Name4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene
PubChem CID143946381
Molecular FormulaC24H33F3N6S
Molecular Weight494.63 g/mol
Exact Mass494.24
IUPAC Name4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene
SMILESC#CCc1sc(-c2c(C)nc(NCC(F)(F)F)nc2N[C@H]2CC[C@@H](CN)C2)nc1CC.C=CC
InChIInChI=1S/C21H27F3N6S.C3H6/c1-4-6-16-15(5-2)29-19(31-16)17-12(3)27-20(26-11-21(22,23)24)30-18(17)28-14-8-7-13(9-14)10-25;1-3-2/h1,13-14H,5-11,25H2,2-3H3,(H2,26,27,28,30);3H,1H2,2H3/t13-,14+;/m1./s1
InChIKeyQWZNEJIZEGEEEL-DFQHDRSWSA-N
XLogP5.35
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene?
The IUPAC name of 4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene (CID 143946381) is 4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene.
What is the SMILES notation for 4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene?
The canonical SMILES for 4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene is C#CCc1sc(-c2c(C)nc(NCC(F)(F)F)nc2N[C@H]2CC[C@@H](CN)C2)nc1CC.C=CC.
What is the InChIKey of 4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene?
The InChIKey is QWZNEJIZEGEEEL-DFQHDRSWSA-N. The full InChI is InChI=1S/C21H27F3N6S.C3H6/c1-4-6-16-15(5-2)29-19(31-16)17-12(3)27-20(26-11-21(22,23)24)30-18(17)28-14-8-7-13(9-14)10-25;1-3-2/h1,13-14H,5-11,25H2,2-3H3,(H2,26,27,28,30);3H,1H2,2H3/t13-,14+;/m1./s1.
What are the key properties of 4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene?
4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene has a molecular weight of 494.63 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S,3R)-3-(aminomethyl)cyclopentyl]-5-(4-ethyl-5-prop-2-ynyl-1,3-thiazol-2-yl)-6-methyl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;prop-1-ene is sourced from PubChem (CID 143946381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).