tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C29H38N6O6 — CID 153486360

IUPACtert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@H]3CC[C@@H]3O)c2=O)nc2c(C(=O)CC3CC[C@@](C)(O)C3)cnn12
InChIInChI=1S/C29H38N6O6/c1-28(2,3)41-27(39)33(5)24-14-23(31-19-7-6-12-34(26(19)38)20-8-9-21(20)36)32-25-18(16-30-35(24)25)22(37)13-17-10-11-29(4,40)15-17/h6-7,12,14,16-17,20-21,36,40H,8-11,13,15H2,1-5H3,(H,31,32)/t17?,20-,21-,29+/m0/s1
InChIKeyBNVDCOABWGOUHF-ACMDMIBRSA-N
MW566.66 g/mol
LogP3.83
Rot. Bonds7

About tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 153486360) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID153486360
Molecular FormulaC29H38N6O6
Molecular Weight566.66 g/mol
Exact Mass566.29
IUPAC Nametert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@H]3CC[C@@H]3O)c2=O)nc2c(C(=O)CC3CC[C@@](C)(O)C3)cnn12
InChIInChI=1S/C29H38N6O6/c1-28(2,3)41-27(39)33(5)24-14-23(31-19-7-6-12-34(26(19)38)20-8-9-21(20)36)32-25-18(16-30-35(24)25)22(37)13-17-10-11-29(4,40)15-17/h6-7,12,14,16-17,20-21,36,40H,8-11,13,15H2,1-5H3,(H,31,32)/t17?,20-,21-,29+/m0/s1
InChIKeyBNVDCOABWGOUHF-ACMDMIBRSA-N
XLogP3.83
TPSA151.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxopyridin-3-yl]amino]-3-[[(3S)-3-hydroxycyclopentyl]methylidenecarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 146560279
3-[[3-[2-[(1S,2R)-2-fluorocyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-1-[(1R,2S)-2-hydroxycyclopentyl]pyridin-2-one
CID 146569857
1-[(1R,2R)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
CID 146570213
1-[(1S,2S)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,2S)-2-hydroxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
CID 146570470
tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-hydroxy-5-(2-hydroxyethyl)-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 146571296
1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
CID 146572596
1-[(1R,2R)-2-fluorocyclopropyl]-3-[[3-[2-[(1S,3R)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
CID 153486181
tert-butyl N-[5-[[1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 153486300
tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 153486355
1-(3-fluorocyclobutyl)-3-[[3-[2-[(3R)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
CID 153486359
1-(3,3-difluorocyclobutyl)-3-[[3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
CID 157871328
1-(3-fluorocyclobutyl)-3-[[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyridin-2-one
CID 158024081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 153486360) is tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@H]3CC[C@@H]3O)c2=O)nc2c(C(=O)CC3CC[C@@](C)(O)C3)cnn12.
What is the InChIKey of tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is BNVDCOABWGOUHF-ACMDMIBRSA-N. The full InChI is InChI=1S/C29H38N6O6/c1-28(2,3)41-27(39)33(5)24-14-23(31-19-7-6-12-34(26(19)38)20-8-9-21(20)36)32-25-18(16-30-35(24)25)22(37)13-17-10-11-29(4,40)15-17/h6-7,12,14,16-17,20-21,36,40H,8-11,13,15H2,1-5H3,(H,31,32)/t17?,20-,21-,29+/m0/s1.
What are the key properties of tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 566.66 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[2-[(3R)-3-hydroxy-3-methylcyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 153486360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).