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

C22H20FN9O — CID 67209512

IUPAC1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(3-fluoro-4-pyridinyl)propan-1-ol
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(C(O)CCc5ccncc5F)nc(N)n4)c3n2)cn1
InChIInChI=1S/C22H20FN9O/c1-32-11-13(7-28-32)18-10-27-21-20(29-18)14(8-26-21)16-6-17(31-22(24)30-16)19(33)3-2-12-4-5-25-9-15(12)23/h4-11,19,33H,2-3H2,1H3,(H,26,27)(H2,24,30,31)
InChIKeyJXXHCGVRKDLWAJ-UHFFFAOYSA-N
MW445.46 g/mol
LogP2.60
Rot. Bonds6

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

1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(3-fluoro-4-pyridinyl)propan-1-ol (PubChem CID 67209512) has the molecular formula C22H20FN9O and a molecular weight of 445.46 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-(3-fluoro-4-pyridinyl)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-(3-fluoro-4-pyridinyl)propan-1-ol
PubChem CID67209512
Molecular FormulaC22H20FN9O
Molecular Weight445.46 g/mol
Exact Mass445.18
IUPAC Name1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(3-fluoro-4-pyridinyl)propan-1-ol
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(C(O)CCc5ccncc5F)nc(N)n4)c3n2)cn1
InChIInChI=1S/C22H20FN9O/c1-32-11-13(7-28-32)18-10-27-21-20(29-18)14(8-26-21)16-6-17(31-22(24)30-16)19(33)3-2-12-4-5-25-9-15(12)23/h4-11,19,33H,2-3H2,1H3,(H,26,27)(H2,24,30,31)
InChIKeyJXXHCGVRKDLWAJ-UHFFFAOYSA-N
XLogP2.60
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(3-fluoro-4-pyridinyl)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-(3-fluoro-4-pyridinyl)propan-1-ol (CID 67209512) is 1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(3-fluoro-4-pyridinyl)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-(3-fluoro-4-pyridinyl)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-(3-fluoro-4-pyridinyl)propan-1-ol is Cn1cc(-c2cnc3[nH]cc(-c4cc(C(O)CCc5ccncc5F)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-(3-fluoro-4-pyridinyl)propan-1-ol?
The InChIKey is JXXHCGVRKDLWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9O/c1-32-11-13(7-28-32)18-10-27-21-20(29-18)14(8-26-21)16-6-17(31-22(24)30-16)19(33)3-2-12-4-5-25-9-15(12)23/h4-11,19,33H,2-3H2,1H3,(H,26,27)(H2,24,30,31).
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-(3-fluoro-4-pyridinyl)propan-1-ol?
1-[2-amino-6-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pyrimidin-4-yl]-3-(3-fluoro-4-pyridinyl)propan-1-ol has a molecular weight of 445.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3-fluoro-4-pyridinyl)propan-1-ol is sourced from PubChem (CID 67209512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).