N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

C66H101N15O4 — CID 161258152

About N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine

N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (PubChem CID 161258152) has the molecular formula C66H101N15O4 and a molecular weight of 1168.63 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

• Compound Name: N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
• PubChem CID: 161258152
• Molecular Formula: C66H101N15O4
• Molecular Weight: 1168.63 g/mol
• Exact Mass: 1167.82
• IUPAC Name: N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
• SMILES: C.C.C=C1COc2cc(-c3[nH]ncc3CN(C)CCN)ccc2N1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2cccc(C)c2)cc1.CNCCN(C)Cc1cn[nH]c1-c1ccc(N(CCCN2CCOCC2)CC(C)C)nc1
• InChI: InChI=1S/C24H41N7O.C24H31N3O2.C16H21N5O.2CH4/c1-20(2)18-31(10-5-9-30-12-14-32-15-13-30)23-7-6-21(16-26-23)24-22(17-27-28-24)19-29(4)11-8-25-3;1-4-5-13-27(3)18-21-17-25-26-24(21)20-9-11-22(12-10-20)28-14-15-29-23-8-6-7-19(2)16-23;1-11-10-22-15-7-12(3-4-14(15)19-11)16-13(8-18-20-16)9-21(2)6-5-17;;/h6-7,16-17,20,25H,5,8-15,18-19H2,1-4H3,(H,27,28);6-12,16-17H,4-5,13-15,18H2,1-3H3,(H,25,26);3-4,7-8,19H,1,5-6,9-10,17H2,2H3,(H,18,20);2*1H4
• InChIKey: VCEYFVYQHOIETI-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 202.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.63
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?

The IUPAC name of N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine (CID 161258152) is N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine.

What is the SMILES notation for N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?

The canonical SMILES for N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is C.C.C=C1COc2cc(-c3[nH]ncc3CN(C)CCN)ccc2N1.CCCCN(C)Cc1cn[nH]c1-c1ccc(OCCOc2cccc(C)c2)cc1.CNCCN(C)Cc1cn[nH]c1-c1ccc(N(CCCN2CCOCC2)CC(C)C)nc1.

What is the InChIKey of N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?

The InChIKey is VCEYFVYQHOIETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N7O.C24H31N3O2.C16H21N5O.2CH4/c1-20(2)18-31(10-5-9-30-12-14-32-15-13-30)23-7-6-21(16-26-23)24-22(17-27-28-24)19-29(4)11-8-25-3;1-4-5-13-27(3)18-21-17-25-26-24(21)20-9-11-22(12-10-20)28-14-15-29-23-8-6-7-19(2)16-23;1-11-10-22-15-7-12(3-4-14(15)19-11)16-13(8-18-20-16)9-21(2)6-5-17;;/h6-7,16-17,20,25H,5,8-15,18-19H2,1-4H3,(H,27,28);6-12,16-17H,4-5,13-15,18H2,1-3H3,(H,25,26);3-4,7-8,19H,1,5-6,9-10,17H2,2H3,(H,18,20);2*1H4.

What are the key properties of N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine?

N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 1168.63 g/mol, XLogP of 10.44, 29 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dimethyl-N'-[[5-[6-[2-methylpropyl(3-morpholin-4-ylpropyl)amino]-3-pyridinyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;methane;N'-methyl-N'-[[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine;N-methyl-N-[[5-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 161258152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).