3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

C19H27N7O — CID 155414440

IUPAC3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCn1ncc2c(NC(C)(C)CCO)nc(NC[C@H](N)c3ccccc3)nc21
InChIInChI=1S/C19H27N7O/c1-19(2,9-10-27)25-16-14-11-22-26(3)17(14)24-18(23-16)21-12-15(20)13-7-5-4-6-8-13/h4-8,11,15,27H,9-10,12,20H2,1-3H3,(H2,21,23,24,25)/t15-/m0/s1
InChIKeyCZNKTEBUMZJUPZ-HNNXBMFYSA-N
MW369.47 g/mol
LogP2.05
Rot. Bonds8

About 3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol

3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (PubChem CID 155414440) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
PubChem CID155414440
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
SMILESCn1ncc2c(NC(C)(C)CCO)nc(NC[C@H](N)c3ccccc3)nc21
InChIInChI=1S/C19H27N7O/c1-19(2,9-10-27)25-16-14-11-22-26(3)17(14)24-18(23-16)21-12-15(20)13-7-5-4-6-8-13/h4-8,11,15,27H,9-10,12,20H2,1-3H3,(H2,21,23,24,25)/t15-/m0/s1
InChIKeyCZNKTEBUMZJUPZ-HNNXBMFYSA-N
XLogP2.05
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol (CID 155414440) is 3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is Cn1ncc2c(NC(C)(C)CCO)nc(NC[C@H](N)c3ccccc3)nc21.
What is the InChIKey of 3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
The InChIKey is CZNKTEBUMZJUPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N7O/c1-19(2,9-10-27)25-16-14-11-22-26(3)17(14)24-18(23-16)21-12-15(20)13-7-5-4-6-8-13/h4-8,11,15,27H,9-10,12,20H2,1-3H3,(H2,21,23,24,25)/t15-/m0/s1.
What are the key properties of 3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol?
3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol has a molecular weight of 369.47 g/mol, XLogP of 2.05, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(2R)-2-amino-2-phenylethyl]amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 155414440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).