(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one

C37H42FN9O3 — CID 140930548

About (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one

(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one (PubChem CID 140930548) has the molecular formula C37H42FN9O3 and a molecular weight of 679.80 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one
• PubChem CID: 140930548
• Molecular Formula: C37H42FN9O3
• Molecular Weight: 679.80 g/mol
• Exact Mass: 679.34
• IUPAC Name: (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one
• SMILES: [C-]#[N+]/C(=C\C(C)(C)N1CCN(C2(C)COC2)CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C37H42FN9O3/c1-36(2,45-15-17-46(18-16-45)37(3)22-49-23-37)20-30(40-4)35(48)44-14-8-9-25(21-44)47-34-31(33(39)41-24-42-34)32(43-47)28-13-12-27(19-29(28)38)50-26-10-6-5-7-11-26/h5-7,10-13,19-20,24-25H,8-9,14-18,21-23H2,1-3H3,(H2,39,41,42)/b30-20-/t25-/m1/s1
• InChIKey: CISNJBNAYPADLK-QAVZPZIDSA-N
• XLogP: 5.16
• TPSA: 119.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.80
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one?

The IUPAC name of (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one (CID 140930548) is (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one.

What is the SMILES notation for (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one?

The canonical SMILES for (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one is [C-]#[N+]/C(=C\C(C)(C)N1CCN(C2(C)COC2)CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one?

The InChIKey is CISNJBNAYPADLK-QAVZPZIDSA-N. The full InChI is InChI=1S/C37H42FN9O3/c1-36(2,45-15-17-46(18-16-45)37(3)22-49-23-37)20-30(40-4)35(48)44-14-8-9-25(21-44)47-34-31(33(39)41-24-42-34)32(43-47)28-13-12-27(19-29(28)38)50-26-10-6-5-7-11-26/h5-7,10-13,19-20,24-25H,8-9,14-18,21-23H2,1-3H3,(H2,39,41,42)/b30-20-/t25-/m1/s1.

What are the key properties of (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one?

(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one has a molecular weight of 679.80 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 140930548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).