N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C20H26N4S — CID 7583656

IUPACN-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCC[C@@H](C)Nc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3
InChIInChI=1S/C20H26N4S/c1-5-12(4)23-19-18-17(21-10-22-19)16-14-8-6-7-13(14)15(9-11(2)3)24-20(16)25-18/h10-12H,5-9H2,1-4H3,(H,21,22,23)/t12-/m1/s1
InChIKeyPMUJTPWBYICOCF-GFCCVEGCSA-N
MW354.52 g/mol
LogP5.14
Rot. Bonds5

About N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 7583656) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID7583656
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC NameN-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCC[C@@H](C)Nc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3
InChIInChI=1S/C20H26N4S/c1-5-12(4)23-19-18-17(21-10-22-19)16-14-8-6-7-13(14)15(9-11(2)3)24-20(16)25-18/h10-12H,5-9H2,1-4H3,(H,21,22,23)/t12-/m1/s1
InChIKeyPMUJTPWBYICOCF-GFCCVEGCSA-N
XLogP5.14
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine with MolForge

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Related Compounds

2-[[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]amino]ethylazanium
CID 7679184
12-chloro-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene
CID 929851
N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 3722622
7-(2-methylpropyl)-N-(oxolan-2-ylmethyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 3747855
8-(2-methylpropyl)-N-(2-morpholin-4-ium-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 7398761
4-[8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]morpholine
CID 1421223
N-butyl-N-ethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 3848522
13-(3-chlorobut-2-enylsulfanyl)-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaene
CID 3444670
14-(2-methylpropyl)-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
CID 947018
[4-[7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl]piperazin-1-yl]-phenylmethanone
CID 4903859
3-[(8-butyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)amino]propan-1-ol
CID 3654947
N-(3-ethoxypropyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
CID 2002203

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 7583656) is N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CC[C@@H](C)Nc1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3.
What is the InChIKey of N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is PMUJTPWBYICOCF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26N4S/c1-5-12(4)23-19-18-17(21-10-22-19)16-14-8-6-7-13(14)15(9-11(2)3)24-20(16)25-18/h10-12H,5-9H2,1-4H3,(H,21,22,23)/t12-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 354.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 7583656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).