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

C20H28ClN5O4 — CID 137457760

IUPACtert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CCC[C@@H](NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)C1
InChIInChI=1S/C20H28ClN5O4/c1-20(2,3)30-19(28)25(4)16-10-15(21)24-17-14(11-22-26(16)17)18(27)23-12-7-6-8-13(9-12)29-5/h10-13H,6-9H2,1-5H3,(H,23,27)/t12-,13-/m1/s1
InChIKeyXPCMFRRJRWOLAH-CHWSQXEVSA-N
MW437.93 g/mol
LogP3.44
Rot. Bonds4

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

tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137457760) has the molecular formula C20H28ClN5O4 and a molecular weight of 437.93 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137457760
Molecular FormulaC20H28ClN5O4
Molecular Weight437.93 g/mol
Exact Mass437.18
IUPAC Nametert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCO[C@@H]1CCC[C@@H](NC(=O)c2cnn3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc23)C1
InChIInChI=1S/C20H28ClN5O4/c1-20(2,3)30-19(28)25(4)16-10-15(21)24-17-14(11-22-26(16)17)18(27)23-12-7-6-8-13(9-12)29-5/h10-13H,6-9H2,1-5H3,(H,23,27)/t12-,13-/m1/s1
InChIKeyXPCMFRRJRWOLAH-CHWSQXEVSA-N
XLogP3.44
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139425665
tert-butyl N-[5-chloro-3-[[(1S,2S)-2-methoxycyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457848
tert-butyl N-[5-chloro-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139373488
tert-butyl N-[5-chloro-3-[[(1R)-2-methylcyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 163747151
tert-butyl N-[5-[[1-[(1R,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 146570244
tert-butyl N-[5-chloro-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457521
tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139373555
tert-butyl N-[5-chloro-3-[[(1R,2R)-2-ethoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139383826
3-amino-1-(oxan-4-yl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,3R)-3-hydroxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(1R,3R)-3-methoxycyclohexyl]-7-(methylamino)-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159700722
tert-butyl N-[5-chloro-3-(2-methoxyacetyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913724
tert-butyl N-[3-(cyclobutylcarbamoyl)-5-[(2-cyclopropyloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 142523456
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-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137457760) is tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CO[C@@H]1CCC[C@@H](NC(=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-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is XPCMFRRJRWOLAH-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H28ClN5O4/c1-20(2,3)30-19(28)25(4)16-10-15(21)24-17-14(11-22-26(16)17)18(27)23-12-7-6-8-13(9-12)29-5/h10-13H,6-9H2,1-5H3,(H,23,27)/t12-,13-/m1/s1.
What are the key properties of tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 437.93 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclohexyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137457760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).