2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate

C28H33N7O4S — CID 46891227

IUPAC2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(S(C)(=O)=O)CC5)c4)cnn3c2N)cc1
InChIInChI=1S/C28H33N7O4S/c1-19(2)18-39-28(36)32-22-9-7-20(8-10-22)24-16-30-27-25(17-31-35(27)26(24)29)21-5-4-6-23(15-21)33-11-13-34(14-12-33)40(3,37)38/h4-10,15-17,19H,11-14,18,29H2,1-3H3,(H,32,36)
InChIKeyLEODTNLMHLRQCI-UHFFFAOYSA-N
MW563.68 g/mol
LogP3.93
Rot. Bonds7

About 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate

2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 46891227) has the molecular formula C28H33N7O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
PubChem CID46891227
Molecular FormulaC28H33N7O4S
Molecular Weight563.68 g/mol
Exact Mass563.23
IUPAC Name2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(S(C)(=O)=O)CC5)c4)cnn3c2N)cc1
InChIInChI=1S/C28H33N7O4S/c1-19(2)18-39-28(36)32-22-9-7-20(8-10-22)24-16-30-27-25(17-31-35(27)26(24)29)21-5-4-6-23(15-21)33-11-13-34(14-12-33)40(3,37)38/h4-10,15-17,19H,11-14,18,29H2,1-3H3,(H,32,36)
InChIKeyLEODTNLMHLRQCI-UHFFFAOYSA-N
XLogP3.93
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate (CID 46891227) is 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate is CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(S(C)(=O)=O)CC5)c4)cnn3c2N)cc1.
What is the InChIKey of 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is LEODTNLMHLRQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4S/c1-19(2)18-39-28(36)32-22-9-7-20(8-10-22)24-16-30-27-25(17-31-35(27)26(24)29)21-5-4-6-23(15-21)33-11-13-34(14-12-33)40(3,37)38/h4-10,15-17,19H,11-14,18,29H2,1-3H3,(H,32,36).
What are the key properties of 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate?
2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 563.68 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-[7-amino-3-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 46891227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).