2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid

C22H36N10O2 — CID 175529745

IUPAC2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid
SMILESCN1CCN(CCNc2nc(NCC3CCCCC3)nc(NC(C(=O)O)c3cnc[nH]3)n2)CC1
InChIInChI=1S/C22H36N10O2/c1-31-9-11-32(12-10-31)8-7-24-20-28-21(25-13-16-5-3-2-4-6-16)30-22(29-20)27-18(19(33)34)17-14-23-15-26-17/h14-16,18H,2-13H2,1H3,(H,23,26)(H,33,34)(H3,24,25,27,28,29,30)
InChIKeyRXUNIXQKUXQNRP-UHFFFAOYSA-N
MW472.60 g/mol
LogP1.48
Rot. Bonds11

About 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid

2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid (PubChem CID 175529745) has the molecular formula C22H36N10O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid
PubChem CID175529745
Molecular FormulaC22H36N10O2
Molecular Weight472.60 g/mol
Exact Mass472.30
IUPAC Name2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid
SMILESCN1CCN(CCNc2nc(NCC3CCCCC3)nc(NC(C(=O)O)c3cnc[nH]3)n2)CC1
InChIInChI=1S/C22H36N10O2/c1-31-9-11-32(12-10-31)8-7-24-20-28-21(25-13-16-5-3-2-4-6-16)30-22(29-20)27-18(19(33)34)17-14-23-15-26-17/h14-16,18H,2-13H2,1H3,(H,23,26)(H,33,34)(H3,24,25,27,28,29,30)
InChIKeyRXUNIXQKUXQNRP-UHFFFAOYSA-N
XLogP1.48
TPSA147.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 175999080
4-[[[4-[2-(4-methylpiperazin-1-yl)ethylamino]quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 67718035
methyl (2S)-6-amino-2-[[4-[2-(4-methylpiperazin-1-yl)ethylamino]-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]hexanoate
CID 171061570
4,6-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]pyrimidin-2-amine
CID 115355062
2-(cyclopentylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181809
N-(cyclopentylmethyl)-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 62069634
N-(cyclohexylmethyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 1459544
2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 167433474
N-(cyclopropylmethyl)-2-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]acetamide
CID 136573782
ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 68584492
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 104894143
2-N,4-N-bis(cyclohexylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 23290172

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid?
The IUPAC name of 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid (CID 175529745) is 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid.
What is the SMILES notation for 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid?
The canonical SMILES for 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid is CN1CCN(CCNc2nc(NCC3CCCCC3)nc(NC(C(=O)O)c3cnc[nH]3)n2)CC1.
What is the InChIKey of 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid?
The InChIKey is RXUNIXQKUXQNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N10O2/c1-31-9-11-32(12-10-31)8-7-24-20-28-21(25-13-16-5-3-2-4-6-16)30-22(29-20)27-18(19(33)34)17-14-23-15-26-17/h14-16,18H,2-13H2,1H3,(H,23,26)(H,33,34)(H3,24,25,27,28,29,30).
What are the key properties of 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid?
2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid has a molecular weight of 472.60 g/mol, XLogP of 1.48, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclohexylmethylamino)-6-[2-(4-methylpiperazin-1-yl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(1H-imidazol-5-yl)acetic acid is sourced from PubChem (CID 175529745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).