[4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone

C35H47N7O — CID 121321978

About [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone

[4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 121321978) has the molecular formula C35H47N7O and a molecular weight of 581.81 g/mol. Its IUPAC name is [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
• PubChem CID: 121321978
• Molecular Formula: C35H47N7O
• Molecular Weight: 581.81 g/mol
• Exact Mass: 581.38
• IUPAC Name: [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
• SMILES: Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)nc(NCc2ccc(CC/C=C/CCCNC3CCCCC3)cc2)n1
• InChI: InChI=1S/C35H47N7O/c36-32-26-33(41-22-24-42(25-23-41)34(43)30-13-7-4-8-14-30)40-35(39-32)38-27-29-19-17-28(18-20-29)12-6-2-1-3-11-21-37-31-15-9-5-10-16-31/h1-2,4,7-8,13-14,17-20,26,31,37H,3,5-6,9-12,15-16,21-25,27H2,(H3,36,38,39,40)/b2-1+
• InChIKey: WRANTEGJFCNHQD-OWOJBTEDSA-N
• XLogP: 5.82
• TPSA: 99.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.81
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?

The IUPAC name of [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone (CID 121321978) is [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone.

What is the SMILES notation for [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?

The canonical SMILES for [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone is Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)nc(NCc2ccc(CC/C=C/CCCNC3CCCCC3)cc2)n1.

What is the InChIKey of [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?

The InChIKey is WRANTEGJFCNHQD-OWOJBTEDSA-N. The full InChI is InChI=1S/C35H47N7O/c36-32-26-33(41-22-24-42(25-23-41)34(43)30-13-7-4-8-14-30)40-35(39-32)38-27-29-19-17-28(18-20-29)12-6-2-1-3-11-21-37-31-15-9-5-10-16-31/h1-2,4,7-8,13-14,17-20,26,31,37H,3,5-6,9-12,15-16,21-25,27H2,(H3,36,38,39,40)/b2-1+.

What are the key properties of [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?

[4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 581.81 g/mol, XLogP of 5.82, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-2-[[4-[(E)-7-(cyclohexylamino)hept-3-enyl]phenyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 121321978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).