1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol

C20H21ClN8O — CID 71698643

IUPAC1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1CN1CC(O)C1
InChIInChI=1S/C20H21ClN8O/c1-12-13(8-28-10-15(30)11-28)9-29(25-12)18-5-6-22-20(24-18)23-14-3-4-17-16(7-14)19(21)26-27(17)2/h3-7,9,15,30H,8,10-11H2,1-2H3,(H,22,23,24)
InChIKeyUCXIKENKSBLXSM-UHFFFAOYSA-N
MW424.90 g/mol
LogP2.43
Rot. Bonds5

About 1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol

1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol (PubChem CID 71698643) has the molecular formula C20H21ClN8O and a molecular weight of 424.90 g/mol. Its IUPAC name is 1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol
PubChem CID71698643
Molecular FormulaC20H21ClN8O
Molecular Weight424.90 g/mol
Exact Mass424.15
IUPAC Name1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1CN1CC(O)C1
InChIInChI=1S/C20H21ClN8O/c1-12-13(8-28-10-15(30)11-28)9-29(25-12)18-5-6-22-20(24-18)23-14-3-4-17-16(7-14)19(21)26-27(17)2/h3-7,9,15,30H,8,10-11H2,1-2H3,(H,22,23,24)
InChIKeyUCXIKENKSBLXSM-UHFFFAOYSA-N
XLogP2.43
TPSA96.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol (CID 71698643) is 1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1CN1CC(O)C1.
What is the InChIKey of 1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
The InChIKey is UCXIKENKSBLXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O/c1-12-13(8-28-10-15(30)11-28)9-29(25-12)18-5-6-22-20(24-18)23-14-3-4-17-16(7-14)19(21)26-27(17)2/h3-7,9,15,30H,8,10-11H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol?
1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol has a molecular weight of 424.90 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 71698643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).