(3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C25H28FN7OS — CID 166529468

IUPAC(3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESO[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3nccs3)cc2F)n2ncc(C3CC3)c2n1
InChIInChI=1S/C25H28FN7OS/c26-20-9-16(25-28-7-8-35-25)3-4-17(20)11-30-23-10-22(29-12-18-5-6-27-14-21(18)34)32-24-19(15-1-2-15)13-31-33(23)24/h3-4,7-10,13,15,18,21,27,30,34H,1-2,5-6,11-12,14H2,(H,29,32)/t18-,21+/m1/s1
InChIKeyUOQCGDAFQBJAIJ-NQIIRXRSSA-N
MW493.61 g/mol
LogP3.86
Rot. Bonds8

About (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166529468) has the molecular formula C25H28FN7OS and a molecular weight of 493.61 g/mol. Its IUPAC name is (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID166529468
Molecular FormulaC25H28FN7OS
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name(3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESO[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3nccs3)cc2F)n2ncc(C3CC3)c2n1
InChIInChI=1S/C25H28FN7OS/c26-20-9-16(25-28-7-8-35-25)3-4-17(20)11-30-23-10-22(29-12-18-5-6-27-14-21(18)34)32-24-19(15-1-2-15)13-31-33(23)24/h3-4,7-10,13,15,18,21,27,30,34H,1-2,5-6,11-12,14H2,(H,29,32)/t18-,21+/m1/s1
InChIKeyUOQCGDAFQBJAIJ-NQIIRXRSSA-N
XLogP3.86
TPSA99.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166529468) is (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccc(-c3nccs3)cc2F)n2ncc(C3CC3)c2n1.
What is the InChIKey of (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is UOQCGDAFQBJAIJ-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H28FN7OS/c26-20-9-16(25-28-7-8-35-25)3-4-17(20)11-30-23-10-22(29-12-18-5-6-27-14-21(18)34)32-24-19(15-1-2-15)13-31-33(23)24/h3-4,7-10,13,15,18,21,27,30,34H,1-2,5-6,11-12,14H2,(H,29,32)/t18-,21+/m1/s1.
What are the key properties of (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 493.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[3-cyclopropyl-7-[[2-fluoro-4-(1,3-thiazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166529468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).