1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol

C18H21ClN8O2 — CID 171597843

IUPAC1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol
SMILESCNc1nc(Nc2cccc3c2cnn3CC(C)(C)O)nc2c1c(Cl)nn2CO
InChIInChI=1S/C18H21ClN8O2/c1-18(2,29)8-26-12-6-4-5-11(10(12)7-21-26)22-17-23-15(20-3)13-14(19)25-27(9-28)16(13)24-17/h4-7,28-29H,8-9H2,1-3H3,(H2,20,22,23,24)
InChIKeyLILGKXDPFLABLP-UHFFFAOYSA-N
MW416.87 g/mol
LogP2.34
Rot. Bonds6

About 1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol

1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol (PubChem CID 171597843) has the molecular formula C18H21ClN8O2 and a molecular weight of 416.87 g/mol. Its IUPAC name is 1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol
PubChem CID171597843
Molecular FormulaC18H21ClN8O2
Molecular Weight416.87 g/mol
Exact Mass416.15
IUPAC Name1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol
SMILESCNc1nc(Nc2cccc3c2cnn3CC(C)(C)O)nc2c1c(Cl)nn2CO
InChIInChI=1S/C18H21ClN8O2/c1-18(2,29)8-26-12-6-4-5-11(10(12)7-21-26)22-17-23-15(20-3)13-14(19)25-27(9-28)16(13)24-17/h4-7,28-29H,8-9H2,1-3H3,(H2,20,22,23,24)
InChIKeyLILGKXDPFLABLP-UHFFFAOYSA-N
XLogP2.34
TPSA125.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol (CID 171597843) is 1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol is CNc1nc(Nc2cccc3c2cnn3CC(C)(C)O)nc2c1c(Cl)nn2CO.
What is the InChIKey of 1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is LILGKXDPFLABLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN8O2/c1-18(2,29)8-26-12-6-4-5-11(10(12)7-21-26)22-17-23-15(20-3)13-14(19)25-27(9-28)16(13)24-17/h4-7,28-29H,8-9H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol?
1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 416.87 g/mol, XLogP of 2.34, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-1-(hydroxymethyl)-4-(methylamino)pyrazolo[3,4-d]pyrimidin-6-yl]amino]indazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 171597843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).