6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H31BrN8O3 — CID 66555953

IUPAC6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(C(=O)C4CN(C)CCO4)CC3)cc2NC(=O)c2cnn3cc(Br)cnc23)cc1
InChIInChI=1S/C28H31BrN8O3/c1-18-3-5-21(6-4-18)37-25(32-27(38)22-15-31-36-16-20(29)14-30-26(22)36)13-23(33-37)19-7-9-35(10-8-19)28(39)24-17-34(2)11-12-40-24/h3-6,13-16,19,24H,7-12,17H2,1-2H3,(H,32,38)
InChIKeyXKISAANNLVNJFJ-UHFFFAOYSA-N
MW607.51 g/mol
LogP3.27
Rot. Bonds5

About 6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 66555953) has the molecular formula C28H31BrN8O3 and a molecular weight of 607.51 g/mol. Its IUPAC name is 6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID66555953
Molecular FormulaC28H31BrN8O3
Molecular Weight607.51 g/mol
Exact Mass606.17
IUPAC Name6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(C(=O)C4CN(C)CCO4)CC3)cc2NC(=O)c2cnn3cc(Br)cnc23)cc1
InChIInChI=1S/C28H31BrN8O3/c1-18-3-5-21(6-4-18)37-25(32-27(38)22-15-31-36-16-20(29)14-30-26(22)36)13-23(33-37)19-7-9-35(10-8-19)28(39)24-17-34(2)11-12-40-24/h3-6,13-16,19,24H,7-12,17H2,1-2H3,(H,32,38)
InChIKeyXKISAANNLVNJFJ-UHFFFAOYSA-N
XLogP3.27
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 66555953) is 6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCN(C(=O)C4CN(C)CCO4)CC3)cc2NC(=O)c2cnn3cc(Br)cnc23)cc1.
What is the InChIKey of 6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XKISAANNLVNJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN8O3/c1-18-3-5-21(6-4-18)37-25(32-27(38)22-15-31-36-16-20(29)14-30-26(22)36)13-23(33-37)19-7-9-35(10-8-19)28(39)24-17-34(2)11-12-40-24/h3-6,13-16,19,24H,7-12,17H2,1-2H3,(H,32,38).
What are the key properties of 6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 607.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-[1-(4-methylmorpholine-2-carbonyl)piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 66555953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).