3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid

C21H30N6O5S — CID 170305527

IUPAC3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid
SMILESC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(Nc2cc(C(C)(C)C)nn2C(=O)O)n1
InChIInChI=1S/C21H30N6O5S/c1-13-12-32-9-8-26(13)16-11-15(21(6-7-21)33(5,30)31)22-18(23-16)24-17-10-14(20(2,3)4)25-27(17)19(28)29/h10-11,13H,6-9,12H2,1-5H3,(H,28,29)(H,22,23,24)/t13-/m1/s1
InChIKeyVBJWNWPIXVFBDV-CYBMUJFWSA-N
MW478.58 g/mol
LogP2.50
Rot. Bonds5

About 3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid

3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid (PubChem CID 170305527) has the molecular formula C21H30N6O5S and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid
PubChem CID170305527
Molecular FormulaC21H30N6O5S
Molecular Weight478.58 g/mol
Exact Mass478.20
IUPAC Name3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid
SMILESC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(Nc2cc(C(C)(C)C)nn2C(=O)O)n1
InChIInChI=1S/C21H30N6O5S/c1-13-12-32-9-8-26(13)16-11-15(21(6-7-21)33(5,30)31)22-18(23-16)24-17-10-14(20(2,3)4)25-27(17)19(28)29/h10-11,13H,6-9,12H2,1-5H3,(H,28,29)(H,22,23,24)/t13-/m1/s1
InChIKeyVBJWNWPIXVFBDV-CYBMUJFWSA-N
XLogP2.50
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-amine
CID 170305517
CID 167996467
CID 167996467
[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68954130
[4-[4-[(3S)-3-ethylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]carbamic acid
CID 68955694
1-[(dimethylamino)methyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68955763
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68843524
[4-[4-[1-(2,6-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68951133
1-methyl-4-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-methylsulfonylcyclopropyl)pyrimidin-1-ium-2-amine
CID 169304952
(3R)-4-[6-chloro-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 166927953
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]-3-(2-methylpropyl)urea
CID 68956923
imino-[1-[2-methoxy-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane
CID 171463158
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 166756222

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid (CID 170305527) is 3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid is C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(Nc2cc(C(C)(C)C)nn2C(=O)O)n1.
What is the InChIKey of 3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid?
The InChIKey is VBJWNWPIXVFBDV-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H30N6O5S/c1-13-12-32-9-8-26(13)16-11-15(21(6-7-21)33(5,30)31)22-18(23-16)24-17-10-14(20(2,3)4)25-27(17)19(28)29/h10-11,13H,6-9,12H2,1-5H3,(H,28,29)(H,22,23,24)/t13-/m1/s1.
What are the key properties of 3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid?
3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid has a molecular weight of 478.58 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylic acid is sourced from PubChem (CID 170305527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).