(1R)-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 67209472

IUPAC(1R)-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
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc([C@H](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)/t20-/m1/s1
InChIKeyNNIPAPJCNQVBRX-HXUWFJFHSA-N
MW444.47 g/mol
LogP3.20
Rot. Bonds6

About (1R)-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

(1R)-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 67209472) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is (1R)-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 Name(1R)-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 CID67209472
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name(1R)-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
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc([C@H](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)/t20-/m1/s1
InChIKeyNNIPAPJCNQVBRX-HXUWFJFHSA-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 (1R)-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 (1R)-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 67209472) is (1R)-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 (1R)-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 (1R)-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@H](O)CCc5ccccc5F)nc(N)n4)c3n2)cn1.
What is the InChIKey of (1R)-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-HXUWFJFHSA-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)/t20-/m1/s1.
What are the key properties of (1R)-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?
(1R)-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 (1R)-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 67209472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).