N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide

C24H35I3N10 — CID 11542421

IUPACN,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide
SMILESI.I.I.c1cnc2ncnc(NCCCNCCCCNCCCNc3ncnc4ncccc34)c2c1
InChIInChI=1S/C24H32N10.3HI/c1(9-25-11-5-15-29-23-19-7-3-13-27-21(19)31-17-33-23)2-10-26-12-6-16-30-24-20-8-4-14-28-22(20)32-18-34-24;;;/h3-4,7-8,13-14,17-18,25-26H,1-2,5-6,9-12,15-16H2,(H,27,29,31,33)(H,28,30,32,34);3*1H
InChIKeyUCEBDPJTEVPWQC-UHFFFAOYSA-N
MW844.33 g/mol
LogP4.48
Rot. Bonds15

About N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide

N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide (PubChem CID 11542421) has the molecular formula C24H35I3N10 and a molecular weight of 844.33 g/mol. Its IUPAC name is N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide.

Molecular Properties

Compound NameN,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide
PubChem CID11542421
Molecular FormulaC24H35I3N10
Molecular Weight844.33 g/mol
Exact Mass844.02
IUPAC NameN,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide
SMILESI.I.I.c1cnc2ncnc(NCCCNCCCCNCCCNc3ncnc4ncccc34)c2c1
InChIInChI=1S/C24H32N10.3HI/c1(9-25-11-5-15-29-23-19-7-3-13-27-21(19)31-17-33-23)2-10-26-12-6-16-30-24-20-8-4-14-28-22(20)32-18-34-24;;;/h3-4,7-8,13-14,17-18,25-26H,1-2,5-6,9-12,15-16H2,(H,27,29,31,33)(H,28,30,32,34);3*1H
InChIKeyUCEBDPJTEVPWQC-UHFFFAOYSA-N
XLogP4.48
TPSA125.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500844.33
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide?
The IUPAC name of N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide (CID 11542421) is N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide.
What is the SMILES notation for N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide?
The canonical SMILES for N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide is I.I.I.c1cnc2ncnc(NCCCNCCCCNCCCNc3ncnc4ncccc34)c2c1.
What is the InChIKey of N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide?
The InChIKey is UCEBDPJTEVPWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N10.3HI/c1(9-25-11-5-15-29-23-19-7-3-13-27-21(19)31-17-33-23)2-10-26-12-6-16-30-24-20-8-4-14-28-22(20)32-18-34-24;;;/h3-4,7-8,13-14,17-18,25-26H,1-2,5-6,9-12,15-16H2,(H,27,29,31,33)(H,28,30,32,34);3*1H.
What are the key properties of N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide?
N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide has a molecular weight of 844.33 g/mol, XLogP of 4.48, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(pyrido[2,3-d]pyrimidin-4-ylamino)propyl]butane-1,4-diamine;trihydroiodide is sourced from PubChem (CID 11542421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).