N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine

C33H37N5S — CID 145036074

About N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine

N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine (PubChem CID 145036074) has the molecular formula C33H37N5S and a molecular weight of 535.76 g/mol. Its IUPAC name is N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine
• PubChem CID: 145036074
• Molecular Formula: C33H37N5S
• Molecular Weight: 535.76 g/mol
• Exact Mass: 535.28
• IUPAC Name: N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(-c2ccc(N)c(C(=C)C(=C)Nc3nccc(-c4ccc(C)s4)c3C)c2)c1
• InChI: InChI=1S/C33H37N5S/c1-20(17-33(6,7)8)37-27-15-26(18-35-19-27)25-10-11-30(34)29(16-25)22(3)24(5)38-32-23(4)28(13-14-36-32)31-12-9-21(2)39-31/h9-16,18-19,37H,1,3,5,17,34H2,2,4,6-8H3,(H,36,38)
• InChIKey: OBVCBFFMFHVGEP-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 75.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.76
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine?

The IUPAC name of N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine (CID 145036074) is N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine.

What is the SMILES notation for N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine?

The canonical SMILES for N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine is C=C(CC(C)(C)C)Nc1cncc(-c2ccc(N)c(C(=C)C(=C)Nc3nccc(-c4ccc(C)s4)c3C)c2)c1.

What is the InChIKey of N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine?

The InChIKey is OBVCBFFMFHVGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5S/c1-20(17-33(6,7)8)37-27-15-26(18-35-19-27)25-10-11-30(34)29(16-25)22(3)24(5)38-32-23(4)28(13-14-36-32)31-12-9-21(2)39-31/h9-16,18-19,37H,1,3,5,17,34H2,2,4,6-8H3,(H,36,38).

What are the key properties of N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine?

N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine has a molecular weight of 535.76 g/mol, XLogP of 9.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-5-[5-(4,4-dimethylpent-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-methylthiophen-2-yl)pyridin-2-amine is sourced from PubChem (CID 145036074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).