2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol

C21H23FN8O — CID 73356518

IUPAC2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol
SMILESCC(CO)N(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C21H23FN8O/c1-12(11-31)30(10-14-6-15(22)7-18-16(14)9-24-27-18)21-23-5-4-19(26-21)25-20-8-17(28-29-20)13-2-3-13/h4-9,12-13,31H,2-3,10-11H2,1H3,(H,24,27)(H2,23,25,26,28,29)
InChIKeyGHYZGSZITPRQRZ-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.22
Rot. Bonds8

About 2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol

2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol (PubChem CID 73356518) has the molecular formula C21H23FN8O and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol.

Molecular Properties

Compound Name2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol
PubChem CID73356518
Molecular FormulaC21H23FN8O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol
SMILESCC(CO)N(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C21H23FN8O/c1-12(11-31)30(10-14-6-15(22)7-18-16(14)9-24-27-18)21-23-5-4-19(26-21)25-20-8-17(28-29-20)13-2-3-13/h4-9,12-13,31H,2-3,10-11H2,1H3,(H,24,27)(H2,23,25,26,28,29)
InChIKeyGHYZGSZITPRQRZ-UHFFFAOYSA-N
XLogP3.22
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol?
The IUPAC name of 2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol (CID 73356518) is 2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol.
What is the SMILES notation for 2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol?
The canonical SMILES for 2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol is CC(CO)N(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of 2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol?
The InChIKey is GHYZGSZITPRQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O/c1-12(11-31)30(10-14-6-15(22)7-18-16(14)9-24-27-18)21-23-5-4-19(26-21)25-20-8-17(28-29-20)13-2-3-13/h4-9,12-13,31H,2-3,10-11H2,1H3,(H,24,27)(H2,23,25,26,28,29).
What are the key properties of 2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol?
2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol has a molecular weight of 422.47 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-[(6-fluoro-1H-indazol-4-yl)methyl]amino]propan-1-ol is sourced from PubChem (CID 73356518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).