(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol

C22H20N8O — CID 53252628

IUPAC(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc([C@@](C)(O)c5cccnc5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C22H20N8O/c1-22(31,15-4-3-5-24-10-15)19-7-18(28-21(23)29-19)17-11-26-20-16(17)6-13(8-25-20)14-9-27-30(2)12-14/h3-12,31H,1-2H3,(H,25,26)(H2,23,28,29)/t22-/m0/s1
InChIKeyCJPHUGKUQMKLIV-QFIPXVFZSA-N
MW412.46 g/mol
LogP2.65
Rot. Bonds4

About (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol

(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol (PubChem CID 53252628) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol
PubChem CID53252628
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc([C@@](C)(O)c5cccnc5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C22H20N8O/c1-22(31,15-4-3-5-24-10-15)19-7-18(28-21(23)29-19)17-11-26-20-16(17)6-13(8-25-20)14-9-27-30(2)12-14/h3-12,31H,1-2H3,(H,25,26)(H2,23,28,29)/t22-/m0/s1
InChIKeyCJPHUGKUQMKLIV-QFIPXVFZSA-N
XLogP2.65
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol?
The IUPAC name of (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol (CID 53252628) is (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol.
What is the SMILES notation for (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol?
The canonical SMILES for (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol is Cn1cc(-c2cnc3[nH]cc(-c4cc([C@@](C)(O)c5cccnc5)nc(N)n4)c3c2)cn1.
What is the InChIKey of (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol?
The InChIKey is CJPHUGKUQMKLIV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N8O/c1-22(31,15-4-3-5-24-10-15)19-7-18(28-21(23)29-19)17-11-26-20-16(17)6-13(8-25-20)14-9-27-30(2)12-14/h3-12,31H,1-2H3,(H,25,26)(H2,23,28,29)/t22-/m0/s1.
What are the key properties of (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol?
(1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol has a molecular weight of 412.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-pyridin-3-ylethanol is sourced from PubChem (CID 53252628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).