N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C25H28N6S2 — CID 30725743

IUPACN-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN1CCN([C@@H](CNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)c2cccs2)CC1
InChIInChI=1S/C25H28N6S2/c1-30-10-12-31(13-11-30)19(21-8-4-14-32-21)16-27-24-22-18-6-2-7-20(18)33-25(22)29-23(28-24)17-5-3-9-26-15-17/h3-5,8-9,14-15,19H,2,6-7,10-13,16H2,1H3,(H,27,28,29)/t19-/m0/s1
InChIKeyUQBPAFAPWZUKAA-IBGZPJMESA-N
MW476.68 g/mol
LogP4.70
Rot. Bonds6

About N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 30725743) has the molecular formula C25H28N6S2 and a molecular weight of 476.68 g/mol. Its IUPAC name is N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID30725743
Molecular FormulaC25H28N6S2
Molecular Weight476.68 g/mol
Exact Mass476.18
IUPAC NameN-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN1CCN([C@@H](CNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)c2cccs2)CC1
InChIInChI=1S/C25H28N6S2/c1-30-10-12-31(13-11-30)19(21-8-4-14-32-21)16-27-24-22-18-6-2-7-20(18)33-25(22)29-23(28-24)17-5-3-9-26-15-17/h3-5,8-9,14-15,19H,2,6-7,10-13,16H2,1H3,(H,27,28,29)/t19-/m0/s1
InChIKeyUQBPAFAPWZUKAA-IBGZPJMESA-N
XLogP4.70
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 30727958
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 75414148
(1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 7993407
N-[(1,5-dimethylpyrazol-4-yl)methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133405693
N-tert-butyl-2-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9024989
N-(3-methylsulfanylpropyl)-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133304965
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133290069
N-[2-(4-methylpiperazin-1-yl)propyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133289524
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133276569
1-[3-[(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]propyl]azepan-2-one
CID 9110203
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7963240

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 30725743) is N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CN1CCN([C@@H](CNc2nc(-c3cccnc3)nc3sc4c(c23)CCC4)c2cccs2)CC1.
What is the InChIKey of N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is UQBPAFAPWZUKAA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N6S2/c1-30-10-12-31(13-11-30)19(21-8-4-14-32-21)16-27-24-22-18-6-2-7-20(18)33-25(22)29-23(28-24)17-5-3-9-26-15-17/h3-5,8-9,14-15,19H,2,6-7,10-13,16H2,1H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 476.68 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 30725743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).