1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol

C23H21FN8O — CID 53252935

IUPAC1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol
SMILESCCC(O)(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccncc1F
InChIInChI=1S/C23H21FN8O/c1-3-23(33,17-4-5-26-11-18(17)24)20-7-19(30-22(25)31-20)16-10-28-21-15(16)6-13(8-27-21)14-9-29-32(2)12-14/h4-12,33H,3H2,1-2H3,(H,27,28)(H2,25,30,31)
InChIKeyCZPAAHMYXRBXHM-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.18
Rot. Bonds5

About 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol

1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol (PubChem CID 53252935) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol.

Molecular Properties

Compound Name1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol
PubChem CID53252935
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol
SMILESCCC(O)(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccncc1F
InChIInChI=1S/C23H21FN8O/c1-3-23(33,17-4-5-26-11-18(17)24)20-7-19(30-22(25)31-20)16-10-28-21-15(16)6-13(8-27-21)14-9-29-32(2)12-14/h4-12,33H,3H2,1-2H3,(H,27,28)(H2,25,30,31)
InChIKeyCZPAAHMYXRBXHM-UHFFFAOYSA-N
XLogP3.18
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol?
The IUPAC name of 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol (CID 53252935) is 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol.
What is the SMILES notation for 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol?
The canonical SMILES for 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol is CCC(O)(c1cc(-c2c[nH]c3ncc(-c4cnn(C)c4)cc23)nc(N)n1)c1ccncc1F.
What is the InChIKey of 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol?
The InChIKey is CZPAAHMYXRBXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O/c1-3-23(33,17-4-5-26-11-18(17)24)20-7-19(30-22(25)31-20)16-10-28-21-15(16)6-13(8-27-21)14-9-29-32(2)12-14/h4-12,33H,3H2,1-2H3,(H,27,28)(H2,25,30,31).
What are the key properties of 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol?
1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol has a molecular weight of 444.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-1-(3-fluoro-4-pyridinyl)propan-1-ol is sourced from PubChem (CID 53252935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).