tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C20H27ClN4O4 — CID 157321602

IUPACtert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CCC(CC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)C1
InChIInChI=1S/C20H27ClN4O4/c1-20(2,3)29-19(27)24(4)17-10-16(21)23-18-14(11-22-25(17)18)15(26)9-12-6-7-13(8-12)28-5/h10-13H,6-9H2,1-5H3/t12?,13-/m1/s1
InChIKeySMQXVHYUQLUCMI-ZGTCLIOFSA-N
MW422.91 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 157321602) has the molecular formula C20H27ClN4O4 and a molecular weight of 422.91 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID157321602
Molecular FormulaC20H27ClN4O4
Molecular Weight422.91 g/mol
Exact Mass422.17
IUPAC Nametert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CCC(CC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)C1
InChIInChI=1S/C20H27ClN4O4/c1-20(2,3)29-19(27)24(4)17-10-16(21)23-18-14(11-22-25(17)18)15(26)9-12-6-7-13(8-12)28-5/h10-13H,6-9H2,1-5H3/t12?,13-/m1/s1
InChIKeySMQXVHYUQLUCMI-ZGTCLIOFSA-N
XLogP4.14
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[5-chloro-3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 157809159
tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 158930355
tert-butyl N-[5-chloro-3-[2-[(2S)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 153486195
tert-butyl N-[3-[2-[(3S)-3-hydroxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 153486296
tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 157334682
tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-chloro-3-[2-[(2R)-2-methoxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 162135660
tert-butyl N-[5-chloro-3-[2-(1-methoxycyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913720
tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913744
tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913749
tert-butyl N-[5-chloro-3-[2-(oxolan-2-yl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913781
tert-butyl N-[5-chloro-3-[2-[(1S,2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 157334681
tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 157334685

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 157321602) is tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CO[C@@H]1CCC(CC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)C1.
What is the InChIKey of tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is SMQXVHYUQLUCMI-ZGTCLIOFSA-N. The full InChI is InChI=1S/C20H27ClN4O4/c1-20(2,3)29-19(27)24(4)17-10-16(21)23-18-14(11-22-25(17)18)15(26)9-12-6-7-13(8-12)28-5/h10-13H,6-9H2,1-5H3/t12?,13-/m1/s1.
What are the key properties of tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 422.91 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[2-[(3R)-3-methoxycyclopentyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 157321602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).