2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine

C29H40N8 — CID 154969413

IUPAC2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESNc1cc(NCc2ccccn2)nc(NCc2cccc3c2CCC3NCCCNC2CCCCC2)n1
InChIInChI=1S/C29H40N8/c30-27-18-28(34-20-23-11-4-5-15-32-23)37-29(36-27)35-19-21-8-6-12-25-24(21)13-14-26(25)33-17-7-16-31-22-9-2-1-3-10-22/h4-6,8,11-12,15,18,22,26,31,33H,1-3,7,9-10,13-14,16-17,19-20H2,(H4,30,34,35,36,37)
InChIKeyHEFTXPOYUCSTRQ-UHFFFAOYSA-N
MW500.70 g/mol
LogP4.57
Rot. Bonds12

About 2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine

2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine (PubChem CID 154969413) has the molecular formula C29H40N8 and a molecular weight of 500.70 g/mol. Its IUPAC name is 2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine
PubChem CID154969413
Molecular FormulaC29H40N8
Molecular Weight500.70 g/mol
Exact Mass500.34
IUPAC Name2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESNc1cc(NCc2ccccn2)nc(NCc2cccc3c2CCC3NCCCNC2CCCCC2)n1
InChIInChI=1S/C29H40N8/c30-27-18-28(34-20-23-11-4-5-15-32-23)37-29(36-27)35-19-21-8-6-12-25-24(21)13-14-26(25)33-17-7-16-31-22-9-2-1-3-10-22/h4-6,8,11-12,15,18,22,26,31,33H,1-3,7,9-10,13-14,16-17,19-20H2,(H4,30,34,35,36,37)
InChIKeyHEFTXPOYUCSTRQ-UHFFFAOYSA-N
XLogP4.57
TPSA112.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.70
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine (CID 154969413) is 2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine is Nc1cc(NCc2ccccn2)nc(NCc2cccc3c2CCC3NCCCNC2CCCCC2)n1.
What is the InChIKey of 2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine?
The InChIKey is HEFTXPOYUCSTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8/c30-27-18-28(34-20-23-11-4-5-15-32-23)37-29(36-27)35-19-21-8-6-12-25-24(21)13-14-26(25)33-17-7-16-31-22-9-2-1-3-10-22/h4-6,8,11-12,15,18,22,26,31,33H,1-3,7,9-10,13-14,16-17,19-20H2,(H4,30,34,35,36,37).
What are the key properties of 2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine?
2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine has a molecular weight of 500.70 g/mol, XLogP of 4.57, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-[3-(cyclohexylamino)propylamino]-2,3-dihydro-1H-inden-4-yl]methyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 154969413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).