[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone

C21H19ClFN7OS — CID 90161799

IUPAC[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H19ClFN7OS/c22-13-6-14-15(9-27-17(14)26-8-13)18-28-10-16(23)19(29-18)25-7-12-2-1-4-30(11-12)21(31)20-24-3-5-32-20/h3,5-6,8-10,12H,1-2,4,7,11H2,(H,26,27)(H,25,28,29)/t12-/m1/s1
InChIKeyBWUMRGWMFCIRMO-GFCCVEGCSA-N
MW471.95 g/mol
LogP4.23
Rot. Bonds5

About [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone

[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone (PubChem CID 90161799) has the molecular formula C21H19ClFN7OS and a molecular weight of 471.95 g/mol. Its IUPAC name is [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone
PubChem CID90161799
Molecular FormulaC21H19ClFN7OS
Molecular Weight471.95 g/mol
Exact Mass471.10
IUPAC Name[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone
SMILESO=C(c1nccs1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H19ClFN7OS/c22-13-6-14-15(9-27-17(14)26-8-13)18-28-10-16(23)19(29-18)25-7-12-2-1-4-30(11-12)21(31)20-24-3-5-32-20/h3,5-6,8-10,12H,1-2,4,7,11H2,(H,26,27)(H,25,28,29)/t12-/m1/s1
InChIKeyBWUMRGWMFCIRMO-GFCCVEGCSA-N
XLogP4.23
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The IUPAC name of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone (CID 90161799) is [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone.
What is the SMILES notation for [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The canonical SMILES for [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone is O=C(c1nccs1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone?
The InChIKey is BWUMRGWMFCIRMO-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClFN7OS/c22-13-6-14-15(9-27-17(14)26-8-13)18-28-10-16(23)19(29-18)25-7-12-2-1-4-30(11-12)21(31)20-24-3-5-32-20/h3,5-6,8-10,12H,1-2,4,7,11H2,(H,26,27)(H,25,28,29)/t12-/m1/s1.
What are the key properties of [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone?
[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone has a molecular weight of 471.95 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone is sourced from PubChem (CID 90161799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).