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

C16H17IN6 — CID 171801021

IUPACtrans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine
SMILESIc1ccc(N[C@H]2CC[C@H](Nc3nc4ncccc4[nH]3)C2)nc1
InChIInChI=1S/C16H17IN6/c17-10-3-6-14(19-9-10)20-11-4-5-12(8-11)21-16-22-13-2-1-7-18-15(13)23-16/h1-3,6-7,9,11-12H,4-5,8H2,(H,19,20)(H2,18,21,22,23)/t11-,12-/m0/s1
InChIKeyIWMCVRGQMGZGEF-RYUDHWBXSA-N
MW420.26 g/mol
LogP3.40
Rot. Bonds4

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

trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine (PubChem CID 171801021) has the molecular formula C16H17IN6 and a molecular weight of 420.26 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine
PubChem CID171801021
Molecular FormulaC16H17IN6
Molecular Weight420.26 g/mol
Exact Mass420.06
IUPAC Nametrans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine
SMILESIc1ccc(N[C@H]2CC[C@H](Nc3nc4ncccc4[nH]3)C2)nc1
InChIInChI=1S/C16H17IN6/c17-10-3-6-14(19-9-10)20-11-4-5-12(8-11)21-16-22-13-2-1-7-18-15(13)23-16/h1-3,6-7,9,11-12H,4-5,8H2,(H,19,20)(H2,18,21,22,23)/t11-,12-/m0/s1
InChIKeyIWMCVRGQMGZGEF-RYUDHWBXSA-N
XLogP3.40
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine (CID 171801021) is trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine is Ic1ccc(N[C@H]2CC[C@H](Nc3nc4ncccc4[nH]3)C2)nc1.
What is the InChIKey of trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
The InChIKey is IWMCVRGQMGZGEF-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H17IN6/c17-10-3-6-14(19-9-10)20-11-4-5-12(8-11)21-16-22-13-2-1-7-18-15(13)23-16/h1-3,6-7,9,11-12H,4-5,8H2,(H,19,20)(H2,18,21,22,23)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine?
trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine has a molecular weight of 420.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-(1H-imidazo[4,5-b]pyridin-2-yl)-1-N-(5-iodo-2-pyridinyl)cyclopentane-1,3-diamine is sourced from PubChem (CID 171801021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).