5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide

C56H69N9O6 — CID 87483193

IUPAC5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide
SMILESCOc1ccc(N(Cc2cccnc2)c2ccc(N(C)CC(=O)N(C)C)nc2)cc1OC1CCCC1.COc1ccc(N(Cc2cccnc2)c2ccc(NC3CCOCC3)nc2)cc1OC1CCCC1
InChIInChI=1S/C28H35N5O3.C28H34N4O3/c1-31(2)28(34)20-32(3)27-14-12-23(18-30-27)33(19-21-8-7-15-29-17-21)22-11-13-25(35-4)26(16-22)36-24-9-5-6-10-24;1-33-26-10-8-23(17-27(26)35-25-6-2-3-7-25)32(20-21-5-4-14-29-18-21)24-9-11-28(30-19-24)31-22-12-15-34-16-13-22/h7-8,11-18,24H,5-6,9-10,19-20H2,1-4H3;4-5,8-11,14,17-19,22,25H,2-3,6-7,12-13,15-16,20H2,1H3,(H,30,31)
InChIKeyIMDWDDVFKLTGBA-UHFFFAOYSA-N
MW964.23 g/mol
LogP10.41
Rot. Bonds19

About 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide

5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide (PubChem CID 87483193) has the molecular formula C56H69N9O6 and a molecular weight of 964.23 g/mol. Its IUPAC name is 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide
PubChem CID87483193
Molecular FormulaC56H69N9O6
Molecular Weight964.23 g/mol
Exact Mass963.54
IUPAC Name5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide
SMILESCOc1ccc(N(Cc2cccnc2)c2ccc(N(C)CC(=O)N(C)C)nc2)cc1OC1CCCC1.COc1ccc(N(Cc2cccnc2)c2ccc(NC3CCOCC3)nc2)cc1OC1CCCC1
InChIInChI=1S/C28H35N5O3.C28H34N4O3/c1-31(2)28(34)20-32(3)27-14-12-23(18-30-27)33(19-21-8-7-15-29-17-21)22-11-13-25(35-4)26(16-22)36-24-9-5-6-10-24;1-33-26-10-8-23(17-27(26)35-25-6-2-3-7-25)32(20-21-5-4-14-29-18-21)24-9-11-28(30-19-24)31-22-12-15-34-16-13-22/h7-8,11-18,24H,5-6,9-10,19-20H2,1-4H3;4-5,8-11,14,17-19,22,25H,2-3,6-7,12-13,15-16,20H2,1H3,(H,30,31)
InChIKeyIMDWDDVFKLTGBA-UHFFFAOYSA-N
XLogP10.41
TPSA139.77 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.23
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide (CID 87483193) is 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide is COc1ccc(N(Cc2cccnc2)c2ccc(N(C)CC(=O)N(C)C)nc2)cc1OC1CCCC1.COc1ccc(N(Cc2cccnc2)c2ccc(NC3CCOCC3)nc2)cc1OC1CCCC1.
What is the InChIKey of 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide?
The InChIKey is IMDWDDVFKLTGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3.C28H34N4O3/c1-31(2)28(34)20-32(3)27-14-12-23(18-30-27)33(19-21-8-7-15-29-17-21)22-11-13-25(35-4)26(16-22)36-24-9-5-6-10-24;1-33-26-10-8-23(17-27(26)35-25-6-2-3-7-25)32(20-21-5-4-14-29-18-21)24-9-11-28(30-19-24)31-22-12-15-34-16-13-22/h7-8,11-18,24H,5-6,9-10,19-20H2,1-4H3;4-5,8-11,14,17-19,22,25H,2-3,6-7,12-13,15-16,20H2,1H3,(H,30,31).
What are the key properties of 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide?
5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide has a molecular weight of 964.23 g/mol, XLogP of 10.41, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 87483193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).