2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine

C26H40N10S2 — CID 130243884

IUPAC2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
SMILESCC1CN=C(NCN(CCc2cccs2)C2=NC(C)CN=C(N(C)C)N2)NC(N(C)CCc2cccs2)=N1
InChIInChI=1S/C26H40N10S2/c1-19-16-27-23(32-25(30-19)35(5)12-10-21-8-6-14-37-21)29-18-36(13-11-22-9-7-15-38-22)26-31-20(2)17-28-24(33-26)34(3)4/h6-9,14-15,19-20H,10-13,16-18H2,1-5H3,(H,28,31,33)(H2,27,29,30,32)
InChIKeyKTHVNZKIFFVRFF-UHFFFAOYSA-N
MW556.81 g/mol
LogP2.34
Rot. Bonds8

About 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine

2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine (PubChem CID 130243884) has the molecular formula C26H40N10S2 and a molecular weight of 556.81 g/mol. Its IUPAC name is 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
PubChem CID130243884
Molecular FormulaC26H40N10S2
Molecular Weight556.81 g/mol
Exact Mass556.29
IUPAC Name2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
SMILESCC1CN=C(NCN(CCc2cccs2)C2=NC(C)CN=C(N(C)C)N2)NC(N(C)CCc2cccs2)=N1
InChIInChI=1S/C26H40N10S2/c1-19-16-27-23(32-25(30-19)35(5)12-10-21-8-6-14-37-21)29-18-36(13-11-22-9-7-15-38-22)26-31-20(2)17-28-24(33-26)34(3)4/h6-9,14-15,19-20H,10-13,16-18H2,1-5H3,(H,28,31,33)(H2,27,29,30,32)
InChIKeyKTHVNZKIFFVRFF-UHFFFAOYSA-N
XLogP2.34
TPSA95.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine with MolForge

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Related Compounds

6,7-dimethyl-2-(2-thiophen-2-ylethylimino)-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine;4-N-[2-(furan-2-yl)ethyl]-4-N,6-dimethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-[2-(furan-2-yl)ethylimino]-6,7-dimethyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine;2-[2-(furan-2-yl)ethylimino]-7-methyl-1,3,6,7-tetrahydro-1,3,5-triazepin-4-amine;4-N-[2-(furan-2-yl)ethyl]-2-N,2-N,4-N,6,7-pentamethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;4-N-[2-(furan-2-yl)ethyl]-2-N,2-N,4-N,6-tetramethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;4-N-[2-(furan-2-yl)ethyl]-4-N,6,7-trimethyl-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-N,2-N,4-N,6,7-pentamethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;2-N,2-N,4-N,6-tetramethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine;4-N,6,7-trimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine
CID 165066674
2-N,2-N,6-N,4-tetramethyl-6-N-[2-(2-methylthiophen-3-yl)ethyl]-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 130258012
N,N-dimethyl-2-thiophen-2-ylethanamine;hydrochloride
CID 19760547
5-chloro-2-(ethylamino)-N-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 79489207
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CID 136590974
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CID 116671308
4-[(cyclopropylamino)methyl]-N-methyl-N-(2-thiophen-2-ylethyl)-1,3-thiazol-2-amine
CID 79494680
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CID 79494868
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CID 79486799
6-N-methyl-6-N-(2-thiophen-2-ylethyl)pyridine-2,6-diamine
CID 80652044
6-ethoxy-4-N-ethyl-2-N-methyl-2-N-(2-thiophen-2-ylethyl)-1,3,5-triazine-2,4-diamine
CID 80837827
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Frequently Asked Questions

What is the IUPAC name of 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
The IUPAC name of 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine (CID 130243884) is 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine.
What is the SMILES notation for 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
The canonical SMILES for 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine is CC1CN=C(NCN(CCc2cccs2)C2=NC(C)CN=C(N(C)C)N2)NC(N(C)CCc2cccs2)=N1.
What is the InChIKey of 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
The InChIKey is KTHVNZKIFFVRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N10S2/c1-19-16-27-23(32-25(30-19)35(5)12-10-21-8-6-14-37-21)29-18-36(13-11-22-9-7-15-38-22)26-31-20(2)17-28-24(33-26)34(3)4/h6-9,14-15,19-20H,10-13,16-18H2,1-5H3,(H,28,31,33)(H2,27,29,30,32).
What are the key properties of 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine?
2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine has a molecular weight of 556.81 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[[4-(dimethylamino)-7-methyl-6,7-dihydro-3H-1,3,5-triazepin-2-yl]-(2-thiophen-2-ylethyl)amino]methyl]-4-N,6-dimethyl-4-N-(2-thiophen-2-ylethyl)-6,7-dihydro-3H-1,3,5-triazepine-2,4-diamine is sourced from PubChem (CID 130243884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).