1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one

C32H37N7O3 — CID 71208659

IUPAC1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
SMILESCN(CC=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N)C6CCOCC6
InChIInChI=1S/C32H37N7O3/c1-37(24-15-19-41-20-16-24)17-6-10-28(40)38-18-5-7-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-11-13-27(14-12-23)42-26-8-3-2-4-9-26/h2-4,6,8-14,22,24-25H,5,7,15-21H2,1H3,(H2,33,34,35)/t25-/m1/s1
InChIKeyOMMKHOLDSBMFLV-RUZDIDTESA-N
MW567.70 g/mol
LogP3.70
Rot. Bonds8

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

1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one (PubChem CID 71208659) has the molecular formula C32H37N7O3 and a molecular weight of 567.70 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
PubChem CID71208659
Molecular FormulaC32H37N7O3
Molecular Weight567.70 g/mol
Exact Mass567.30
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
SMILESCN(CC=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N)C6CCOCC6
InChIInChI=1S/C32H37N7O3/c1-37(24-15-19-41-20-16-24)17-6-10-28(40)38-18-5-7-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-11-13-27(14-12-23)42-26-8-3-2-4-9-26/h2-4,6,8-14,22,24-25H,5,7,15-21H2,1H3,(H2,33,34,35)/t25-/m1/s1
InChIKeyOMMKHOLDSBMFLV-RUZDIDTESA-N
XLogP3.70
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity887

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one (CID 71208659) is 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one is CN(CC=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N)C6CCOCC6.
What is the InChIKey of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?
The InChIKey is OMMKHOLDSBMFLV-RUZDIDTESA-N. The full InChI is InChI=1S/C32H37N7O3/c1-37(24-15-19-41-20-16-24)17-6-10-28(40)38-18-5-7-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-11-13-27(14-12-23)42-26-8-3-2-4-9-26/h2-4,6,8-14,22,24-25H,5,7,15-21H2,1H3,(H2,33,34,35)/t25-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one?
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one has a molecular weight of 567.70 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one is sourced from PubChem (CID 71208659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).