1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol

C23H21FN8O — CID 77241349

IUPAC1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(C(O)CCc5ccccc5F)nc(N)n4)c3n2)cn1
InChIInChI=1S/C23H21FN8O/c1-32-12-14(9-28-32)19-11-27-22-21(29-19)15(10-26-22)17-8-18(31-23(25)30-17)20(33)7-6-13-4-2-3-5-16(13)24/h2-5,8-12,20,33H,6-7H2,1H3,(H,26,27)(H2,25,30,31)
InChIKeyNNIPAPJCNQVBRX-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.20
Rot. Bonds6

About 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol

1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol (PubChem CID 77241349) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol
PubChem CID77241349
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(C(O)CCc5ccccc5F)nc(N)n4)c3n2)cn1
InChIInChI=1S/C23H21FN8O/c1-32-12-14(9-28-32)19-11-27-22-21(29-19)15(10-26-22)17-8-18(31-23(25)30-17)20(33)7-6-13-4-2-3-5-16(13)24/h2-5,8-12,20,33H,6-7H2,1H3,(H,26,27)(H2,25,30,31)
InChIKeyNNIPAPJCNQVBRX-UHFFFAOYSA-N
XLogP3.20
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.20
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-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol?
The IUPAC name of 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol (CID 77241349) is 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol.
What is the SMILES notation for 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol?
The canonical SMILES for 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol is Cn1cc(-c2cnc3[nH]cc(-c4cc(C(O)CCc5ccccc5F)nc(N)n4)c3n2)cn1.
What is the InChIKey of 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol?
The InChIKey is NNIPAPJCNQVBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O/c1-32-12-14(9-28-32)19-11-27-22-21(29-19)15(10-26-22)17-8-18(31-23(25)30-17)20(33)7-6-13-4-2-3-5-16(13)24/h2-5,8-12,20,33H,6-7H2,1H3,(H,26,27)(H2,25,30,31).
What are the key properties of 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol?
1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol has a molecular weight of 444.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(2-fluorophenyl)propan-1-ol is sourced from PubChem (CID 77241349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).