(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

C20H22ClN7O — CID 25147503

IUPAC(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESCC(C)n1cc(-c2ccnc(NC[C@H](C)O)n2)c(-c2cnc3[nH]cc(Cl)c3c2)n1
InChIInChI=1S/C20H22ClN7O/c1-11(2)28-10-15(17-4-5-22-20(26-17)25-7-12(3)29)18(27-28)13-6-14-16(21)9-24-19(14)23-8-13/h4-6,8-12,29H,7H2,1-3H3,(H,23,24)(H,22,25,26)/t12-/m0/s1
InChIKeyVDYYVGATJONUQU-LBPRGKRZSA-N
MW411.90 g/mol
LogP3.91
Rot. Bonds6

About (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 25147503) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID25147503
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESCC(C)n1cc(-c2ccnc(NC[C@H](C)O)n2)c(-c2cnc3[nH]cc(Cl)c3c2)n1
InChIInChI=1S/C20H22ClN7O/c1-11(2)28-10-15(17-4-5-22-20(26-17)25-7-12(3)29)18(27-28)13-6-14-16(21)9-24-19(14)23-8-13/h4-6,8-12,29H,7H2,1-3H3,(H,23,24)(H,22,25,26)/t12-/m0/s1
InChIKeyVDYYVGATJONUQU-LBPRGKRZSA-N
XLogP3.91
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 25147503) is (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is CC(C)n1cc(-c2ccnc(NC[C@H](C)O)n2)c(-c2cnc3[nH]cc(Cl)c3c2)n1.
What is the InChIKey of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is VDYYVGATJONUQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-11(2)28-10-15(17-4-5-22-20(26-17)25-7-12(3)29)18(27-28)13-6-14-16(21)9-24-19(14)23-8-13/h4-6,8-12,29H,7H2,1-3H3,(H,23,24)(H,22,25,26)/t12-/m0/s1.
What are the key properties of (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?
(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 411.90 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 25147503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).