(Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid

C33H33F2N7O3 — CID 134467720

About (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid

(Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid (PubChem CID 134467720) has the molecular formula C33H33F2N7O3 and a molecular weight of 613.67 g/mol. Its IUPAC name is (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
• PubChem CID: 134467720
• Molecular Formula: C33H33F2N7O3
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.26
• IUPAC Name: (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
• SMILES: C#CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(/C(N)=N/C(=O)O)nc(-c4cccc(C(F)F)c4)c32)CC1
• InChI: InChI=1S/C33H33F2N7O3/c1-2-20-11-13-21(14-12-20)18-42-27-26(23-9-6-10-24(17-23)28(34)35)37-31(29(36)38-33(43)44)39-30(27)40-32(42)41-15-16-45-19-25(41)22-7-4-3-5-8-22/h1,3-10,17,20-21,25,28H,11-16,18-19H2,(H2,36,38)(H,43,44)/t20?,21?,25-/m0/s1
• InChIKey: WVCDVAUJEKYKPD-BAWHURIHSA-N
• XLogP: 5.83
• TPSA: 131.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid?

The IUPAC name of (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid (CID 134467720) is (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid.

What is the SMILES notation for (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid?

The canonical SMILES for (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid is C#CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3nc(/C(N)=N/C(=O)O)nc(-c4cccc(C(F)F)c4)c32)CC1.

What is the InChIKey of (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid?

The InChIKey is WVCDVAUJEKYKPD-BAWHURIHSA-N. The full InChI is InChI=1S/C33H33F2N7O3/c1-2-20-11-13-21(14-12-20)18-42-27-26(23-9-6-10-24(17-23)28(34)35)37-31(29(36)38-33(43)44)39-30(27)40-32(42)41-15-16-45-19-25(41)22-7-4-3-5-8-22/h1,3-10,17,20-21,25,28H,11-16,18-19H2,(H2,36,38)(H,43,44)/t20?,21?,25-/m0/s1.

What are the key properties of (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid?

(Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 613.67 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 134467720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).