3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol

C22H22N8O — CID 24751024

IUPAC3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol
SMILESCn1ncc2cc(Nc3nccc(N(CCCO)c4cccc5[nH]ncc45)n3)ccc21
InChIInChI=1S/C22H22N8O/c1-29-19-7-6-16(12-15(19)13-25-29)26-22-23-9-8-21(27-22)30(10-3-11-31)20-5-2-4-18-17(20)14-24-28-18/h2,4-9,12-14,31H,3,10-11H2,1H3,(H,24,28)(H,23,26,27)
InChIKeyVKBDFJNINXDOJC-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.50
Rot. Bonds7

About 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol

3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 24751024) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID24751024
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol
SMILESCn1ncc2cc(Nc3nccc(N(CCCO)c4cccc5[nH]ncc45)n3)ccc21
InChIInChI=1S/C22H22N8O/c1-29-19-7-6-16(12-15(19)13-25-29)26-22-23-9-8-21(27-22)30(10-3-11-31)20-5-2-4-18-17(20)14-24-28-18/h2,4-9,12-14,31H,3,10-11H2,1H3,(H,24,28)(H,23,26,27)
InChIKeyVKBDFJNINXDOJC-UHFFFAOYSA-N
XLogP3.50
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol (CID 24751024) is 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol is Cn1ncc2cc(Nc3nccc(N(CCCO)c4cccc5[nH]ncc45)n3)ccc21.
What is the InChIKey of 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is VKBDFJNINXDOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c1-29-19-7-6-16(12-15(19)13-25-29)26-22-23-9-8-21(27-22)30(10-3-11-31)20-5-2-4-18-17(20)14-24-28-18/h2,4-9,12-14,31H,3,10-11H2,1H3,(H,24,28)(H,23,26,27).
What are the key properties of 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol?
3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 414.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 24751024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).