4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine

C40H46N4OS — CID 123675596

IUPAC4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine
SMILESc1cc(-c2ccc(CNC34CC5CC(C3)C(c3ccc(-c6ccc(CNC78CC9CC(CC(C9)C7)C8)cn6)o3)C(C5)C4)cn2)cs1
InChIInChI=1S/C40H46N4OS/c1-3-34(31-7-8-46-24-31)41-20-25(1)23-44-40-17-30-12-32(18-40)38(33(13-30)19-40)37-6-5-36(45-37)35-4-2-26(21-42-35)22-43-39-14-27-9-28(15-39)11-29(10-27)16-39/h1-8,20-21,24,27-30,32-33,38,43-44H,9-19,22-23H2
InChIKeyPOIDECNDGOUYJY-UHFFFAOYSA-N
MW630.90 g/mol
LogP8.98
Rot. Bonds9

About 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine

4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine (PubChem CID 123675596) has the molecular formula C40H46N4OS and a molecular weight of 630.90 g/mol. Its IUPAC name is 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine.

Molecular Properties

Compound Name4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine
PubChem CID123675596
Molecular FormulaC40H46N4OS
Molecular Weight630.90 g/mol
Exact Mass630.34
IUPAC Name4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine
SMILESc1cc(-c2ccc(CNC34CC5CC(C3)C(c3ccc(-c6ccc(CNC78CC9CC(CC(C9)C7)C8)cn6)o3)C(C5)C4)cn2)cs1
InChIInChI=1S/C40H46N4OS/c1-3-34(31-7-8-46-24-31)41-20-25(1)23-44-40-17-30-12-32(18-40)38(33(13-30)19-40)37-6-5-36(45-37)35-4-2-26(21-42-35)22-43-39-14-27-9-28(15-39)11-29(10-27)16-39/h1-8,20-21,24,27-30,32-33,38,43-44H,9-19,22-23H2
InChIKeyPOIDECNDGOUYJY-UHFFFAOYSA-N
XLogP8.98
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-2-ylpyridine
CID 44423803
2-(Furan-2-yl)-6-pyridin-4-yl-4-thiophen-3-ylpyridine
CID 44423806
6-[5-(Thiophen-2-YL)furan-2-YL]nicotinamidine
CID 76315599
2-(Benzofuran-2-yl)-5-(thiophene-3-yl)pyridine
CID 22508334
2-[2-[2-(9-Naphthalen-2-ylanthracen-1-yl)furan-3-yl]thiophen-3-yl]-3-pyridin-3-ylpyridine
CID 53698269
2-[5-(3,4-diphenylthiophen-2-yl)furan-2-yl]-3,4-diphenyl-1H-pyrrole
CID 57660828
1-[10-([1]Benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine
CID 88857597
1-[4-[10-[4-([1]Benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 88857602
1-[3-(3-Dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-c]pyridine
CID 117625213
N-[4-[5-[4-(N-pyridin-3-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-3-amine
CID 122659583
N-[4-[5-[4-(N-pyridin-4-yl-4-thiophen-2-ylanilino)phenyl]furan-2-yl]phenyl]-N-(4-thiophen-2-ylphenyl)pyridin-4-amine
CID 122659658
7-[4-[10-[4-([1]Benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine
CID 123179700

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine?
The IUPAC name of 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine (CID 123675596) is 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine.
What is the SMILES notation for 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine?
The canonical SMILES for 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine is c1cc(-c2ccc(CNC34CC5CC(C3)C(c3ccc(-c6ccc(CNC78CC9CC(CC(C9)C7)C8)cn6)o3)C(C5)C4)cn2)cs1.
What is the InChIKey of 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine?
The InChIKey is POIDECNDGOUYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4OS/c1-3-34(31-7-8-46-24-31)41-20-25(1)23-44-40-17-30-12-32(18-40)38(33(13-30)19-40)37-6-5-36(45-37)35-4-2-26(21-42-35)22-43-39-14-27-9-28(15-39)11-29(10-27)16-39/h1-8,20-21,24,27-30,32-33,38,43-44H,9-19,22-23H2.
What are the key properties of 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine?
4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine has a molecular weight of 630.90 g/mol, XLogP of 8.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-2-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine is sourced from PubChem (CID 123675596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).