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

C40H46N4OS — CID 134232448

IUPAC4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine
SMILESc1cc(-c2ccc(CNC34CC5CC(C3)C(c3coc(-c6ccc(CNC78CC9CC(CC(C9)C7)C8)cn6)c3)C(C5)C4)cn2)cs1
InChIInChI=1S/C40H46N4OS/c1-3-35(31-5-6-46-24-31)41-19-25(1)22-44-40-16-30-10-32(17-40)38(33(11-30)18-40)34-12-37(45-23-34)36-4-2-26(20-42-36)21-43-39-13-27-7-28(14-39)9-29(8-27)15-39/h1-6,12,19-20,23-24,27-30,32-33,38,43-44H,7-11,13-18,21-22H2
InChIKeyDZZWROHYIPKIJP-UHFFFAOYSA-N
MW630.90 g/mol
LogP8.98
Rot. Bonds9

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

4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine (PubChem CID 134232448) 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-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine.

Molecular Properties

Compound Name4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine
PubChem CID134232448
Molecular FormulaC40H46N4OS
Molecular Weight630.90 g/mol
Exact Mass630.34
IUPAC Name4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine
SMILESc1cc(-c2ccc(CNC34CC5CC(C3)C(c3coc(-c6ccc(CNC78CC9CC(CC(C9)C7)C8)cn6)c3)C(C5)C4)cn2)cs1
InChIInChI=1S/C40H46N4OS/c1-3-35(31-5-6-46-24-31)41-19-25(1)22-44-40-16-30-10-32(17-40)38(33(11-30)18-40)34-12-37(45-23-34)36-4-2-26(20-42-36)21-43-39-13-27-7-28(14-39)9-29(8-27)15-39/h1-6,12,19-20,23-24,27-30,32-33,38,43-44H,7-11,13-18,21-22H2
InChIKeyDZZWROHYIPKIJP-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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-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-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine (CID 134232448) is 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-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-3-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-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine is c1cc(-c2ccc(CNC34CC5CC(C3)C(c3coc(-c6ccc(CNC78CC9CC(CC(C9)C7)C8)cn6)c3)C(C5)C4)cn2)cs1.
What is the InChIKey of 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine?
The InChIKey is DZZWROHYIPKIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4OS/c1-3-35(31-5-6-46-24-31)41-19-25(1)22-44-40-16-30-10-32(17-40)38(33(11-30)18-40)34-12-37(45-23-34)36-4-2-26(20-42-36)21-43-39-13-27-7-28(14-39)9-29(8-27)15-39/h1-6,12,19-20,23-24,27-30,32-33,38,43-44H,7-11,13-18,21-22H2.
What are the key properties of 4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine?
4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-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-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine is sourced from PubChem (CID 134232448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).