benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

C24H25N7O2S — CID 11997515

IUPACbenzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCc1cc(Nc2nc(N3[C@H]4CC[C@@H]3[C@@H](NC(=O)OCc3ccccc3)C4)nc3ccsc23)n[nH]1
InChIInChI=1S/C24H25N7O2S/c1-14-11-20(30-29-14)27-22-21-17(9-10-34-21)25-23(28-22)31-16-7-8-19(31)18(12-16)26-24(32)33-13-15-5-3-2-4-6-15/h2-6,9-11,16,18-19H,7-8,12-13H2,1H3,(H,26,32)(H2,25,27,28,29,30)/t16-,18-,19+/m0/s1
InChIKeyPNISQMNVARDRAJ-YTQUADARSA-N
MW475.58 g/mol
LogP4.50
Rot. Bonds6

About benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate

benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 11997515) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID11997515
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Namebenzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCc1cc(Nc2nc(N3[C@H]4CC[C@@H]3[C@@H](NC(=O)OCc3ccccc3)C4)nc3ccsc23)n[nH]1
InChIInChI=1S/C24H25N7O2S/c1-14-11-20(30-29-14)27-22-21-17(9-10-34-21)25-23(28-22)31-16-7-8-19(31)18(12-16)26-24(32)33-13-15-5-3-2-4-6-15/h2-6,9-11,16,18-19H,7-8,12-13H2,1H3,(H,26,32)(H2,25,27,28,29,30)/t16-,18-,19+/m0/s1
InChIKeyPNISQMNVARDRAJ-YTQUADARSA-N
XLogP4.50
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate (CID 11997515) is benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is Cc1cc(Nc2nc(N3[C@H]4CC[C@@H]3[C@@H](NC(=O)OCc3ccccc3)C4)nc3ccsc23)n[nH]1.
What is the InChIKey of benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is PNISQMNVARDRAJ-YTQUADARSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-14-11-20(30-29-14)27-22-21-17(9-10-34-21)25-23(28-22)31-16-7-8-19(31)18(12-16)26-24(32)33-13-15-5-3-2-4-6-15/h2-6,9-11,16,18-19H,7-8,12-13H2,1H3,(H,26,32)(H2,25,27,28,29,30)/t16-,18-,19+/m0/s1.
What are the key properties of benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate?
benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 475.58 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S,4S)-7-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 11997515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).