(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile

C34H37FN8O3 — CID 90003463

IUPAC(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile
SMILESCC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCC(O)CC1
InChIInChI=1S/C34H37FN8O3/c1-34(2,42-15-12-24(44)13-16-42)18-22(19-36)33(45)41-14-6-7-23(20-41)43-32-29(31(37)38-21-39-32)30(40-43)27-11-10-26(17-28(27)35)46-25-8-4-3-5-9-25/h3-5,8-11,17-18,21,23-24,44H,6-7,12-16,20H2,1-2H3,(H2,37,38,39)/b22-18-/t23-/m1/s1
InChIKeyBAEZECRSOHKZLK-MUGAAPJKSA-N
MW624.72 g/mol
LogP4.86
Rot. Bonds7

About (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile

(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile (PubChem CID 90003463) has the molecular formula C34H37FN8O3 and a molecular weight of 624.72 g/mol. Its IUPAC name is (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile
PubChem CID90003463
Molecular FormulaC34H37FN8O3
Molecular Weight624.72 g/mol
Exact Mass624.30
IUPAC Name(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile
SMILESCC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCC(O)CC1
InChIInChI=1S/C34H37FN8O3/c1-34(2,42-15-12-24(44)13-16-42)18-22(19-36)33(45)41-14-6-7-23(20-41)43-32-29(31(37)38-21-39-32)30(40-43)27-11-10-26(17-28(27)35)46-25-8-4-3-5-9-25/h3-5,8-11,17-18,21,23-24,44H,6-7,12-16,20H2,1-2H3,(H2,37,38,39)/b22-18-/t23-/m1/s1
InChIKeyBAEZECRSOHKZLK-MUGAAPJKSA-N
XLogP4.86
TPSA146.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.72
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile?
The IUPAC name of (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile (CID 90003463) is (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile.
What is the SMILES notation for (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile?
The canonical SMILES for (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile is CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCC(O)CC1.
What is the InChIKey of (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile?
The InChIKey is BAEZECRSOHKZLK-MUGAAPJKSA-N. The full InChI is InChI=1S/C34H37FN8O3/c1-34(2,42-15-12-24(44)13-16-42)18-22(19-36)33(45)41-14-6-7-23(20-41)43-32-29(31(37)38-21-39-32)30(40-43)27-11-10-26(17-28(27)35)46-25-8-4-3-5-9-25/h3-5,8-11,17-18,21,23-24,44H,6-7,12-16,20H2,1-2H3,(H2,37,38,39)/b22-18-/t23-/m1/s1.
What are the key properties of (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile?
(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile has a molecular weight of 624.72 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 90003463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).