tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

C30H35F2N5O4S — CID 137480426

IUPACtert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CN(C(=O)OC(C)(C)C)CC(C5)C6(F)F)ccc4C3)sc2n1
InChIInChI=1S/C30H35F2N5O4S/c1-16-5-8-22-24(33)25(42-27(22)34-16)26(38)35-20-9-17-6-7-21(10-23(17)40-15-20)36-11-18-13-37(28(39)41-29(2,3)4)14-19(12-36)30(18,31)32/h5-8,10,18-20H,9,11-15,33H2,1-4H3,(H,35,38)/t18?,19?,20-/m1/s1
InChIKeyMHCODOQAMDYRHJ-SOAGJPPSSA-N
MW599.70 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 137480426) has the molecular formula C30H35F2N5O4S and a molecular weight of 599.70 g/mol. Its IUPAC name is tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID137480426
Molecular FormulaC30H35F2N5O4S
Molecular Weight599.70 g/mol
Exact Mass599.24
IUPAC Nametert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CN(C(=O)OC(C)(C)C)CC(C5)C6(F)F)ccc4C3)sc2n1
InChIInChI=1S/C30H35F2N5O4S/c1-16-5-8-22-24(33)25(42-27(22)34-16)26(38)35-20-9-17-6-7-21(10-23(17)40-15-20)36-11-18-13-37(28(39)41-29(2,3)4)14-19(12-36)30(18,31)32/h5-8,10,18-20H,9,11-15,33H2,1-4H3,(H,35,38)/t18?,19?,20-/m1/s1
InChIKeyMHCODOQAMDYRHJ-SOAGJPPSSA-N
XLogP4.86
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.70
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

3-amino-6-benzyl-N-(3-methoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866562
3-amino-N-[2-(2-methoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155556612
CID 155277574
CID 155277574
[3-Amino-6-(2-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-morpholino-methanone
CID 76318287
3-amino-6-benzyl-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 155927662
3-amino-N-[2-(3-ethoxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155542254
[3-Amino-6-(4-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-morpholino-methanone
CID 76325606
3-amino-6-benzyl-N-(3-methoxy-2-methylphenyl)-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 155805415
[3-Amino-6-(4-methoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 178310806
3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-N,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 137480334
3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 137480360
3-amino-N-(5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 137480363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 137480426) is tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CC6CN(C(=O)OC(C)(C)C)CC(C5)C6(F)F)ccc4C3)sc2n1.
What is the InChIKey of tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is MHCODOQAMDYRHJ-SOAGJPPSSA-N. The full InChI is InChI=1S/C30H35F2N5O4S/c1-16-5-8-22-24(33)25(42-27(22)34-16)26(38)35-20-9-17-6-7-21(10-23(17)40-15-20)36-11-18-13-37(28(39)41-29(2,3)4)14-19(12-36)30(18,31)32/h5-8,10,18-20H,9,11-15,33H2,1-4H3,(H,35,38)/t18?,19?,20-/m1/s1.
What are the key properties of tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 599.70 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-3,4-dihydro-2H-chromen-7-yl]-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 137480426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).