cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol

C23H24F3N7O2S — CID 70644159

IUPACcis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2CC(C(O)c3ncc[nH]3)[C@@H](O)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H24F3N7O2S/c1-11-17(21-32-14-4-2-3-5-16(14)36-21)19(33-22(30-11)29-10-23(24,25)26)31-12-8-13(15(34)9-12)18(35)20-27-6-7-28-20/h2-7,12-13,15,18,34-35H,8-10H2,1H3,(H,27,28)(H2,29,30,31,33)/t12-,13?,15+,18?/m1/s1
InChIKeyVPBCFVPPWGHCNQ-QMOGDXDJSA-N
MW519.55 g/mol
LogP4.04
Rot. Bonds7

About cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol

cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol (PubChem CID 70644159) has the molecular formula C23H24F3N7O2S and a molecular weight of 519.55 g/mol. Its IUPAC name is cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol
PubChem CID70644159
Molecular FormulaC23H24F3N7O2S
Molecular Weight519.55 g/mol
Exact Mass519.17
IUPAC Namecis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2CC(C(O)c3ncc[nH]3)[C@@H](O)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H24F3N7O2S/c1-11-17(21-32-14-4-2-3-5-16(14)36-21)19(33-22(30-11)29-10-23(24,25)26)31-12-8-13(15(34)9-12)18(35)20-27-6-7-28-20/h2-7,12-13,15,18,34-35H,8-10H2,1H3,(H,27,28)(H2,29,30,31,33)/t12-,13?,15+,18?/m1/s1
InChIKeyVPBCFVPPWGHCNQ-QMOGDXDJSA-N
XLogP4.04
TPSA131.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol?
The IUPAC name of cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol (CID 70644159) is cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2CC(C(O)c3ncc[nH]3)[C@@H](O)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol?
The InChIKey is VPBCFVPPWGHCNQ-QMOGDXDJSA-N. The full InChI is InChI=1S/C23H24F3N7O2S/c1-11-17(21-32-14-4-2-3-5-16(14)36-21)19(33-22(30-11)29-10-23(24,25)26)31-12-8-13(15(34)9-12)18(35)20-27-6-7-28-20/h2-7,12-13,15,18,34-35H,8-10H2,1H3,(H,27,28)(H2,29,30,31,33)/t12-,13?,15+,18?/m1/s1.
What are the key properties of cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol?
cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol has a molecular weight of 519.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-[hydroxy(1H-imidazol-2-yl)methyl]cyclopentan-1-ol is sourced from PubChem (CID 70644159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).