N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine

C64H91ClN16O4 — CID 167601170

About N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine

N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine (PubChem CID 167601170) has the molecular formula C64H91ClN16O4 and a molecular weight of 1183.99 g/mol. Its IUPAC name is N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine.

Molecular Properties

• Compound Name: N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine
• PubChem CID: 167601170
• Molecular Formula: C64H91ClN16O4
• Molecular Weight: 1183.99 g/mol
• Exact Mass: 1182.71
• IUPAC Name: N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine
• SMILES: CC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.CN1CCC(/N=C/C(=CN)Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)N3CC(OC(C)(C)C)C3)n2)CC1.CN1CCC(n2cc(N)cn2)CC1
• InChI: InChI=1S/C32H46N8O2.C23H29ClN4O2.C9H16N4/c1-32(2,3)42-26-20-40(21-26)31(41)38-29-8-6-5-7-22-17-23(9-10-27(22)29)28-11-14-34-30(37-28)36-25(18-33)19-35-24-12-15-39(4)16-13-24;1-23(2,3)30-17-13-28(14-17)22(29)27-20-7-5-4-6-15-12-16(8-9-18(15)20)19-10-11-25-21(24)26-19;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13/h9-11,14,17-19,24,26,29H,5-8,12-13,15-16,20-21,33H2,1-4H3,(H,38,41)(H,34,36,37);8-12,17,20H,4-7,13-14H2,1-3H3,(H,27,29);6-7,9H,2-5,10H2,1H3/b25-18?,35-19+
• InChIKey: AIGAUSPGGDZFLK-JCZQPFSYSA-N
• XLogP: 10.00
• TPSA: 235.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.99
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine?

The IUPAC name of N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine (CID 167601170) is N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine.

What is the SMILES notation for N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine?

The canonical SMILES for N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine is CC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4ccnc(Cl)n4)ccc32)C1.CN1CCC(/N=C/C(=CN)Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)N3CC(OC(C)(C)C)C3)n2)CC1.CN1CCC(n2cc(N)cn2)CC1.

What is the InChIKey of N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine?

The InChIKey is AIGAUSPGGDZFLK-JCZQPFSYSA-N. The full InChI is InChI=1S/C32H46N8O2.C23H29ClN4O2.C9H16N4/c1-32(2,3)42-26-20-40(21-26)31(41)38-29-8-6-5-7-22-17-23(9-10-27(22)29)28-11-14-34-30(37-28)36-25(18-33)19-35-24-12-15-39(4)16-13-24;1-23(2,3)30-17-13-28(14-17)22(29)27-20-7-5-4-6-15-12-16(8-9-18(15)20)19-10-11-25-21(24)26-19;1-12-4-2-9(3-5-12)13-7-8(10)6-11-13/h9-11,14,17-19,24,26,29H,5-8,12-13,15-16,20-21,33H2,1-4H3,(H,38,41)(H,34,36,37);8-12,17,20H,4-7,13-14H2,1-3H3,(H,27,29);6-7,9H,2-5,10H2,1H3/b25-18?,35-19+;;.

What are the key properties of N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine?

N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine has a molecular weight of 1183.99 g/mol, XLogP of 10.00, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide;1-(1-methylpiperidin-4-yl)pyrazol-4-amine is sourced from PubChem (CID 167601170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).