tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate

C26H36N8O3S — CID 146645000

IUPACtert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate
SMILESCc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)CN(C)C(=O)OC(C)(C)C)nc3sccc23)n[nH]1
InChIInChI=1S/C26H36N8O3S/c1-15-11-20(32-31-15)28-22-19-9-10-38-23(19)30-24(29-22)27-16-12-17-7-6-8-18(13-16)34(17)21(35)14-33(5)25(36)37-26(2,3)4/h9-11,16-18H,6-8,12-14H2,1-5H3,(H3,27,28,29,30,31,32)/t16?,17-,18+
InChIKeySLFVTGNLDUDATP-AYHJJNSGSA-N
MW540.69 g/mol
LogP4.66
Rot. Bonds6

About tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate

tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate (PubChem CID 146645000) has the molecular formula C26H36N8O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate
PubChem CID146645000
Molecular FormulaC26H36N8O3S
Molecular Weight540.69 g/mol
Exact Mass540.26
IUPAC Nametert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate
SMILESCc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)CN(C)C(=O)OC(C)(C)C)nc3sccc23)n[nH]1
InChIInChI=1S/C26H36N8O3S/c1-15-11-20(32-31-15)28-22-19-9-10-38-23(19)30-24(29-22)27-16-12-17-7-6-8-18(13-16)34(17)21(35)14-33(5)25(36)37-26(2,3)4/h9-11,16-18H,6-8,12-14H2,1-5H3,(H3,27,28,29,30,31,32)/t16?,17-,18+
InChIKeySLFVTGNLDUDATP-AYHJJNSGSA-N
XLogP4.66
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate (CID 146645000) is tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate is Cc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)CN(C)C(=O)OC(C)(C)C)nc3sccc23)n[nH]1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate?
The InChIKey is SLFVTGNLDUDATP-AYHJJNSGSA-N. The full InChI is InChI=1S/C26H36N8O3S/c1-15-11-20(32-31-15)28-22-19-9-10-38-23(19)30-24(29-22)27-16-12-17-7-6-8-18(13-16)34(17)21(35)14-33(5)25(36)37-26(2,3)4/h9-11,16-18H,6-8,12-14H2,1-5H3,(H3,27,28,29,30,31,32)/t16?,17-,18+.
What are the key properties of tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate?
tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate has a molecular weight of 540.69 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 146645000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).