N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide

C30H36N6O2 — CID 167350018

About N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide

N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide (PubChem CID 167350018) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide
• PubChem CID: 167350018
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide
• SMILES: C=C(C#N)CNc1c(OC)ccc2ccc([C@@H]3C[C@@H](N(CC)CC)CC[C@@H]3NC(=O)c3ccncn3)cc12
• InChI: InChI=1S/C30H36N6O2/c1-5-36(6-2)23-10-11-26(35-30(37)27-13-14-32-19-34-27)24(16-23)22-8-7-21-9-12-28(38-4)29(25(21)15-22)33-18-20(3)17-31/h7-9,12-15,19,23-24,26,33H,3,5-6,10-11,16,18H2,1-2,4H3,(H,35,37)/t23-,24-,26-/m0/s1
• InChIKey: LSDXOUXTTYIAIP-GNKBHMEESA-N
• XLogP: 4.91
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide (CID 167350018) is N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide is C=C(C#N)CNc1c(OC)ccc2ccc([C@@H]3C[C@@H](N(CC)CC)CC[C@@H]3NC(=O)c3ccncn3)cc12.

What is the InChIKey of N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide?

The InChIKey is LSDXOUXTTYIAIP-GNKBHMEESA-N. The full InChI is InChI=1S/C30H36N6O2/c1-5-36(6-2)23-10-11-26(35-30(37)27-13-14-32-19-34-27)24(16-23)22-8-7-21-9-12-28(38-4)29(25(21)15-22)33-18-20(3)17-31/h7-9,12-15,19,23-24,26,33H,3,5-6,10-11,16,18H2,1-2,4H3,(H,35,37)/t23-,24-,26-/m0/s1.

What are the key properties of N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide?

N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S,4S)-2-[8-(2-cyanoprop-2-enylamino)-7-methoxynaphthalen-2-yl]-4-(diethylamino)cyclohexyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 167350018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).