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

C28H35FN6O5 — CID 153486355

IUPACtert-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
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CC(F)C3)c2=O)nc2c(C(=O)CC3CC[C@@H](O)C3)cnn12
InChIInChI=1S/C28H35FN6O5/c1-28(2,3)40-27(39)33(4)24-14-23(31-21-6-5-9-34(26(21)38)18-12-17(29)13-18)32-25-20(15-30-35(24)25)22(37)11-16-7-8-19(36)10-16/h5-6,9,14-19,36H,7-8,10-13H2,1-4H3,(H,31,32)/t16?,17?,18?,19-/m1/s1
InChIKeyYZAWCIIPVFNRIQ-GLCUGAKSSA-N
MW554.62 g/mol
LogP4.41
Rot. Bonds7

About 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

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 (PubChem CID 153486355) has the molecular formula C28H35FN6O5 and a molecular weight of 554.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153486355
Molecular FormulaC28H35FN6O5
Molecular Weight554.62 g/mol
Exact Mass554.27
IUPAC Nametert-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
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CC(F)C3)c2=O)nc2c(C(=O)CC3CC[C@@H](O)C3)cnn12
InChIInChI=1S/C28H35FN6O5/c1-28(2,3)40-27(39)33(4)24-14-23(31-21-6-5-9-34(26(21)38)18-12-17(29)13-18)32-25-20(15-30-35(24)25)22(37)11-16-7-8-19(36)10-16/h5-6,9,14-19,36H,7-8,10-13H2,1-4H3,(H,31,32)/t16?,17?,18?,19-/m1/s1
InChIKeyYZAWCIIPVFNRIQ-GLCUGAKSSA-N
XLogP4.41
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 146559309
tert-butyl N-[5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[(3-hydroxycyclopentyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 146559313
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-[[(1R,3R)-3-(hydroxymethyl)-3-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 146571264
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn(C3CC(F)C3)c2=O)nc2c(C(=O)CC3CC[C@@H](O)C3)cnn12.
What is the InChIKey of 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?
The InChIKey is YZAWCIIPVFNRIQ-GLCUGAKSSA-N. The full InChI is InChI=1S/C28H35FN6O5/c1-28(2,3)40-27(39)33(4)24-14-23(31-21-6-5-9-34(26(21)38)18-12-17(29)13-18)32-25-20(15-30-35(24)25)22(37)11-16-7-8-19(36)10-16/h5-6,9,14-19,36H,7-8,10-13H2,1-4H3,(H,31,32)/t16?,17?,18?,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.62 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153486355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).