tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid

C27H33N9O5S — CID 90272443

IUPACtert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1)C(=O)O
InChIInChI=1S/C27H33N9O5S/c1-27(2,3)34(26(38)39)17-18-6-7-22(29-15-18)36-23(31-25(37)20-16-30-35-11-5-10-28-24(20)35)14-21(32-36)19-8-12-33(13-9-19)42(4,40)41/h5-7,10-11,14-16,19H,8-9,12-13,17H2,1-4H3,(H,31,37)(H,38,39)
InChIKeyBCQPCWWFUMHYHB-UHFFFAOYSA-N
MW595.69 g/mol
LogP2.98
Rot. Bonds7

About tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid

tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid (PubChem CID 90272443) has the molecular formula C27H33N9O5S and a molecular weight of 595.69 g/mol. Its IUPAC name is tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid
PubChem CID90272443
Molecular FormulaC27H33N9O5S
Molecular Weight595.69 g/mol
Exact Mass595.23
IUPAC Nametert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1)C(=O)O
InChIInChI=1S/C27H33N9O5S/c1-27(2,3)34(26(38)39)17-18-6-7-22(29-15-18)36-23(31-25(37)20-16-30-35-11-5-10-28-24(20)35)14-21(32-36)19-8-12-33(13-9-19)42(4,40)41/h5-7,10-11,14-16,19H,8-9,12-13,17H2,1-4H3,(H,31,37)(H,38,39)
InChIKeyBCQPCWWFUMHYHB-UHFFFAOYSA-N
XLogP2.98
TPSA167.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid with MolForge

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Related Compounds

N-[1-(5-formyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66556296
3-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 90277368
N-[3-(1-butylsulfonylpiperidin-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554755
N-[3-[1-(1-ethylsulfonylazetidin-3-yl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66556798
N-[3-(1-acetylpiperidin-4-yl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554926
N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272262
N-[3-[1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90272235
N-[3-[1-(2-aminophenyl)sulfanylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 88951221
4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperazine-1-sulfinic acid
CID 138657244
N-[3-[4-[(3S)-1,1-dihydroxythiolan-3-yl]piperazin-1-yl]-1-(5-methyl-2-pyridinyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121393042
N-[1-(4-cyanophenyl)-3-piperidin-4-ylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554751
ethyl 3-[4-[1-(4-methylphenyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 90272138

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid (CID 90272443) is tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid is CC(C)(C)N(Cc1ccc(-n2nc(C3CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2cnn3cccnc23)nc1)C(=O)O.
What is the InChIKey of tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid?
The InChIKey is BCQPCWWFUMHYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O5S/c1-27(2,3)34(26(38)39)17-18-6-7-22(29-15-18)36-23(31-25(37)20-16-30-35-11-5-10-28-24(20)35)14-21(32-36)19-8-12-33(13-9-19)42(4,40)41/h5-7,10-11,14-16,19H,8-9,12-13,17H2,1-4H3,(H,31,37)(H,38,39).
What are the key properties of tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid?
tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid has a molecular weight of 595.69 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[6-[3-(1-methylsulfonylpiperidin-4-yl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-3-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 90272443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).