(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one

C27H31N7O2 — CID 127039301

IUPAC(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H31N7O2/c1-17(2)23(28)27(35)33-14-6-7-19(15-33)34-26-22(25(29)30-16-31-26)24(32-34)18-10-12-21(13-11-18)36-20-8-4-3-5-9-20/h3-5,8-13,16-17,19,23H,6-7,14-15,28H2,1-2H3,(H2,29,30,31)/t19-,23-/m1/s1
InChIKeyDASBULWGLYMECT-AUSIDOKSSA-N
MW485.59 g/mol
LogP4.01
Rot. Bonds6

About (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one

(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 127039301) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID127039301
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H31N7O2/c1-17(2)23(28)27(35)33-14-6-7-19(15-33)34-26-22(25(29)30-16-31-26)24(32-34)18-10-12-21(13-11-18)36-20-8-4-3-5-9-20/h3-5,8-13,16-17,19,23H,6-7,14-15,28H2,1-2H3,(H2,29,30,31)/t19-,23-/m1/s1
InChIKeyDASBULWGLYMECT-AUSIDOKSSA-N
XLogP4.01
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 127039301) is (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)[C@@H](N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is DASBULWGLYMECT-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-17(2)23(28)27(35)33-14-6-7-19(15-33)34-26-22(25(29)30-16-31-26)24(32-34)18-10-12-21(13-11-18)36-20-8-4-3-5-9-20/h3-5,8-13,16-17,19,23H,6-7,14-15,28H2,1-2H3,(H2,29,30,31)/t19-,23-/m1/s1.
What are the key properties of (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one?
(2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 485.59 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 127039301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).