N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine

C21H27N7OS — CID 167502452

IUPACN-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine
SMILESCOc1nc(-c2cnc(N3CCC(NC(C)(C)C)C3)nn2)ccc1-c1cnc(C)s1
InChIInChI=1S/C21H27N7OS/c1-13-22-11-18(30-13)15-6-7-16(24-19(15)29-5)17-10-23-20(27-26-17)28-9-8-14(12-28)25-21(2,3)4/h6-7,10-11,14,25H,8-9,12H2,1-5H3
InChIKeyGGBQTINZZGANDI-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.34
Rot. Bonds5

About N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine

N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine (PubChem CID 167502452) has the molecular formula C21H27N7OS and a molecular weight of 425.56 g/mol. Its IUPAC name is N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine
PubChem CID167502452
Molecular FormulaC21H27N7OS
Molecular Weight425.56 g/mol
Exact Mass425.20
IUPAC NameN-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine
SMILESCOc1nc(-c2cnc(N3CCC(NC(C)(C)C)C3)nn2)ccc1-c1cnc(C)s1
InChIInChI=1S/C21H27N7OS/c1-13-22-11-18(30-13)15-6-7-16(24-19(15)29-5)17-10-23-20(27-26-17)28-9-8-14(12-28)25-21(2,3)4/h6-7,10-11,14,25H,8-9,12H2,1-5H3
InChIKeyGGBQTINZZGANDI-UHFFFAOYSA-N
XLogP3.34
TPSA88.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol
CID 139536424
N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine
CID 139549123
6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536639
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504178
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504016
2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536635
2-[3-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)pyridin-3-ol;hydrochloride
CID 155287302
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
CID 167503531
2-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-5H-pyrido[3,2-d]pyrimidin-6-one
CID 168977195
5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 139536414
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167504154
(3R)-N-tert-butyl-1-[6-(2-methylpropyl)-3-pyridinyl]pyrrolidin-3-amine
CID 139363260

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine?
The IUPAC name of N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine (CID 167502452) is N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine?
The canonical SMILES for N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine is COc1nc(-c2cnc(N3CCC(NC(C)(C)C)C3)nn2)ccc1-c1cnc(C)s1.
What is the InChIKey of N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine?
The InChIKey is GGBQTINZZGANDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7OS/c1-13-22-11-18(30-13)15-6-7-16(24-19(15)29-5)17-10-23-20(27-26-17)28-9-8-14(12-28)25-21(2,3)4/h6-7,10-11,14,25H,8-9,12H2,1-5H3.
What are the key properties of N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine?
N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine has a molecular weight of 425.56 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 167502452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).