12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride

C56H58Cl2N18O5 — CID 157199781

About 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride

12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride (PubChem CID 157199781) has the molecular formula C56H58Cl2N18O5 and a molecular weight of 1134.11 g/mol. Its IUPAC name is 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride
• PubChem CID: 157199781
• Molecular Formula: C56H58Cl2N18O5
• Molecular Weight: 1134.11 g/mol
• Exact Mass: 1132.42
• IUPAC Name: 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride
• SMILES: C[C@@H]1CCN(C(=O)Cc2ccncn2)CC1c1ncc2cnc3[nH]ccc3n12.C[C@@H]1CCNC[C@@H]1c1ncc2cnc3[nH]ccc3n12.Cl.Nc1ccncn1.O=C(Cl)Oc1ccccc1.O=C(Nc1ccncn1)Oc1ccccc1
• InChI: InChI=1S/C20H21N7O.C14H17N5.C11H9N3O2.C7H5ClO2.C4H5N3.ClH/c1-13-4-7-26(18(28)8-14-2-5-21-12-25-14)11-16(13)20-24-10-15-9-23-19-17(27(15)20)3-6-22-19;1-9-2-4-15-8-11(9)14-18-7-10-6-17-13-12(19(10)14)3-5-16-13;15-11(14-10-6-7-12-8-13-10)16-9-4-2-1-3-5-9;8-7(9)10-6-4-2-1-3-5-6;5-4-1-2-6-3-7-4;/h2-3,5-6,9-10,12-13,16,22H,4,7-8,11H2,1H3;3,5-7,9,11,15-16H,2,4,8H2,1H3;1-8H,(H,12,13,14,15);1-5H;1-3H,(H2,5,6,7);1H/t13-,16?;9-,11+;;;;/m11..../s1
• InChIKey: UHYYDLNYJIGBMI-WCGAMFNSSA-N
• XLogP: 9.11
• TPSA: 292.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.11
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride?

The IUPAC name of 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride (CID 157199781) is 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride?

The canonical SMILES for 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride is C[C@@H]1CCN(C(=O)Cc2ccncn2)CC1c1ncc2cnc3[nH]ccc3n12.C[C@@H]1CCNC[C@@H]1c1ncc2cnc3[nH]ccc3n12.Cl.Nc1ccncn1.O=C(Cl)Oc1ccccc1.O=C(Nc1ccncn1)Oc1ccccc1.

What is the InChIKey of 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride?

The InChIKey is UHYYDLNYJIGBMI-WCGAMFNSSA-N. The full InChI is InChI=1S/C20H21N7O.C14H17N5.C11H9N3O2.C7H5ClO2.C4H5N3.ClH/c1-13-4-7-26(18(28)8-14-2-5-21-12-25-14)11-16(13)20-24-10-15-9-23-19-17(27(15)20)3-6-22-19;1-9-2-4-15-8-11(9)14-18-7-10-6-17-13-12(19(10)14)3-5-16-13;15-11(14-10-6-7-12-8-13-10)16-9-4-2-1-3-5-9;8-7(9)10-6-4-2-1-3-5-6;5-4-1-2-6-3-7-4;/h2-3,5-6,9-10,12-13,16,22H,4,7-8,11H2,1H3;3,5-7,9,11,15-16H,2,4,8H2,1H3;1-8H,(H,12,13,14,15);1-5H;1-3H,(H2,5,6,7);1H/t13-,16?;9-,11+;;;;/m11..../s1.

What are the key properties of 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride?

12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride has a molecular weight of 1134.11 g/mol, XLogP of 9.11, 7 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(3R,4R)-4-methylpiperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;1-[(4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-2-pyrimidin-4-ylethanone;phenyl carbonochloridate;phenyl N-pyrimidin-4-ylcarbamate;pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 157199781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).