(3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol

C22H27ClN6O — CID 90413437

IUPAC(3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CN[C@@H](CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)C1
InChIInChI=1S/C22H27ClN6O/c23-18-1-2-20(27-11-14-9-15(30)12-26-14)29-21(18)16-5-8-25-22-17(16)10-19(28-22)13-3-6-24-7-4-13/h1-2,5,8,10,13-15,24,26,30H,3-4,6-7,9,11-12H2,(H,25,28)(H,27,29)/t14-,15+/m1/s1
InChIKeyJRLVVHBERLJGMR-CABCVRRESA-N
MW426.95 g/mol
LogP2.88
Rot. Bonds5

About (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol

(3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol (PubChem CID 90413437) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol
PubChem CID90413437
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name(3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CN[C@@H](CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)C1
InChIInChI=1S/C22H27ClN6O/c23-18-1-2-20(27-11-14-9-15(30)12-26-14)29-21(18)16-5-8-25-22-17(16)10-19(28-22)13-3-6-24-7-4-13/h1-2,5,8,10,13-15,24,26,30H,3-4,6-7,9,11-12H2,(H,25,28)(H,27,29)/t14-,15+/m1/s1
InChIKeyJRLVVHBERLJGMR-CABCVRRESA-N
XLogP2.88
TPSA97.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol (CID 90413437) is (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol is O[C@@H]1CN[C@@H](CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)C1.
What is the InChIKey of (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol?
The InChIKey is JRLVVHBERLJGMR-CABCVRRESA-N. The full InChI is InChI=1S/C22H27ClN6O/c23-18-1-2-20(27-11-14-9-15(30)12-26-14)29-21(18)16-5-8-25-22-17(16)10-19(28-22)13-3-6-24-7-4-13/h1-2,5,8,10,13-15,24,26,30H,3-4,6-7,9,11-12H2,(H,25,28)(H,27,29)/t14-,15+/m1/s1.
What are the key properties of (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol?
(3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol has a molecular weight of 426.95 g/mol, XLogP of 2.88, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[[[5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 90413437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).