tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate

C29H32FN7O2S — CID 159108923

IUPACtert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate
SMILESCC(CC1=Nc2ccccc2C1)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H32FN7O2S/c1-18(14-20-15-19-8-5-6-10-22(19)35-20)37(28(38)39-29(2,3)4)13-11-24-36-25-26(33-17-34-27(25)40-24)32-16-23-21(30)9-7-12-31-23/h5-10,12,17-18H,11,13-16H2,1-4H3,(H,32,33,34)
InChIKeySMWJVKCKCQNDSN-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.12
Rot. Bonds9

About tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate

tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate (PubChem CID 159108923) has the molecular formula C29H32FN7O2S and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate
PubChem CID159108923
Molecular FormulaC29H32FN7O2S
Molecular Weight561.69 g/mol
Exact Mass561.23
IUPAC Nametert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate
SMILESCC(CC1=Nc2ccccc2C1)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H32FN7O2S/c1-18(14-20-15-19-8-5-6-10-22(19)35-20)37(28(38)39-29(2,3)4)13-11-24-36-25-26(33-17-34-27(25)40-24)32-16-23-21(30)9-7-12-31-23/h5-10,12,17-18H,11,13-16H2,1-4H3,(H,32,33,34)
InChIKeySMWJVKCKCQNDSN-UHFFFAOYSA-N
XLogP6.12
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate with MolForge

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Related Compounds

N-[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]acetamide
CID 20823986
N-({2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl}methyl)acetamide
CID 21083893
N-(2-{[4-(4-fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino}ethyl)acetamide
CID 25263292
4-(4-fluorophenyl)-12-methyl-N-[2-(piperidin-1-yl)ethyl]-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
CID 25263294
({3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}methyl)urea
CID 25093445
(2-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)urea
CID 25093450
N-[1-[3-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]ethyl]acetamide
CID 21083887
4-(5-Amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)-N-(p-tolyl)piperazine-1-carboxamide
CID 46916382
4-(5-amino-2-(4-fluorophenyl)-thiazolo[5,4-d]pyrimidin-7-yl)-N-p-tolylpiperazine-1-carboxamide
CID 46916428
4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 46916474
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 71572529
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 71572531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate (CID 159108923) is tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate is CC(CC1=Nc2ccccc2C1)N(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate?
The InChIKey is SMWJVKCKCQNDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c1-18(14-20-15-19-8-5-6-10-22(19)35-20)37(28(38)39-29(2,3)4)13-11-24-36-25-26(33-17-34-27(25)40-24)32-16-23-21(30)9-7-12-31-23/h5-10,12,17-18H,11,13-16H2,1-4H3,(H,32,33,34).
What are the key properties of tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate?
tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate has a molecular weight of 561.69 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]-N-[1-(3H-indol-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 159108923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).