1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol

C15H18ClF3N6OS — CID 130419726

IUPAC1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol
SMILESCC(C)(c1nc(Cl)c(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)s1)C(N)O
InChIInChI=1S/C15H18ClF3N6OS/c1-14(2,11(20)26)12-23-8(16)10(27-12)25-13-21-5-7(15(17,18)19)9(24-13)22-6-3-4-6/h5-6,11,26H,3-4,20H2,1-2H3,(H2,21,22,24,25)
InChIKeyMGVZLBSQXNIESC-UHFFFAOYSA-N
MW422.86 g/mol
LogP3.48
Rot. Bonds6

About 1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol

1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol (PubChem CID 130419726) has the molecular formula C15H18ClF3N6OS and a molecular weight of 422.86 g/mol. Its IUPAC name is 1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol
PubChem CID130419726
Molecular FormulaC15H18ClF3N6OS
Molecular Weight422.86 g/mol
Exact Mass422.09
IUPAC Name1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol
SMILESCC(C)(c1nc(Cl)c(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)s1)C(N)O
InChIInChI=1S/C15H18ClF3N6OS/c1-14(2,11(20)26)12-23-8(16)10(27-12)25-13-21-5-7(15(17,18)19)9(24-13)22-6-3-4-6/h5-6,11,26H,3-4,20H2,1-2H3,(H2,21,22,24,25)
InChIKeyMGVZLBSQXNIESC-UHFFFAOYSA-N
XLogP3.48
TPSA108.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419508
2-[4-Chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419509
2-[4-Chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419715
2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419716
2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419717
2-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419725
Cyclopropylmethyl 2-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate
CID 138482851
2-N-(4-chloro-2-methyl-1,3-thiazol-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 138482853
2-N-(4-chloro-2-methyl-1,3-thiazol-5-yl)-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 138482855
Cyclopropylmethyl 2-[4-chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]acetate
CID 138482856
2-N-[2-(1-amino-2-methylpropan-2-yl)-4-methyl-1,3-thiazol-5-yl]-4-N-cyclopropyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166765622
2-[4-Chloro-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 159132275

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol (CID 130419726) is 1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol is CC(C)(c1nc(Cl)c(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)s1)C(N)O.
What is the InChIKey of 1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol?
The InChIKey is MGVZLBSQXNIESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N6OS/c1-14(2,11(20)26)12-23-8(16)10(27-12)25-13-21-5-7(15(17,18)19)9(24-13)22-6-3-4-6/h5-6,11,26H,3-4,20H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol?
1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol has a molecular weight of 422.86 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[4-chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 130419726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).