trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine

C24H25IN6O — CID 171801063

About trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine

trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine (PubChem CID 171801063) has the molecular formula C24H25IN6O and a molecular weight of 540.41 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine.

Molecular Properties

• Compound Name: trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine
• PubChem CID: 171801063
• Molecular Formula: C24H25IN6O
• Molecular Weight: 540.41 g/mol
• Exact Mass: 540.11
• IUPAC Name: trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine
• SMILES: COc1ccc(Cn2c(N[C@H]3CC[C@H](Nc4ccc(I)cn4)C3)nc3cccnc32)cc1
• InChI: InChI=1S/C24H25IN6O/c1-32-20-9-4-16(5-10-20)15-31-23-21(3-2-12-26-23)30-24(31)29-19-8-7-18(13-19)28-22-11-6-17(25)14-27-22/h2-6,9-12,14,18-19H,7-8,13,15H2,1H3,(H,27,28)(H,29,30)/t18-,19-/m0/s1
• InChIKey: XQFCLGOIGCTJKY-OALUTQOASA-N
• XLogP: 4.93
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine?

The IUPAC name of trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine (CID 171801063) is trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine.

What is the SMILES notation for trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine?

The canonical SMILES for trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine is COc1ccc(Cn2c(N[C@H]3CC[C@H](Nc4ccc(I)cn4)C3)nc3cccnc32)cc1.

What is the InChIKey of trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine?

The InChIKey is XQFCLGOIGCTJKY-OALUTQOASA-N. The full InChI is InChI=1S/C24H25IN6O/c1-32-20-9-4-16(5-10-20)15-31-23-21(3-2-12-26-23)30-24(31)29-19-8-7-18(13-19)28-22-11-6-17(25)14-27-22/h2-6,9-12,14,18-19H,7-8,13,15H2,1H3,(H,27,28)(H,29,30)/t18-,19-/m0/s1.

What are the key properties of trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine?

trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine has a molecular weight of 540.41 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-1-N-(5-iodo-2-pyridinyl)-3-N-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 171801063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).