3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide

C44H44BrN11O2S — CID 161179367

IUPAC3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESCC1CCN(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cn2)CC1.CC1CCN(c2ccc(-c3cnc4c(Br)cnn4c3)cn2)CC1
InChIInChI=1S/C27H26N6O2S.C17H18BrN5/c1-18-10-12-32(13-11-18)26-9-6-19(14-29-26)20-15-30-27-24(16-31-33(27)17-20)22-7-8-25(36(28,34)35)23-5-3-2-4-21(22)23;1-12-4-6-22(7-5-12)16-3-2-13(8-19-16)14-9-20-17-15(18)10-21-23(17)11-14/h2-9,14-18H,10-13H2,1H3,(H2,28,34,35);2-3,8-12H,4-7H2,1H3
InChIKeyUSFVUOWZGORVPA-UHFFFAOYSA-N
MW870.88 g/mol
LogP8.29
Rot. Bonds6

About 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide

3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (PubChem CID 161179367) has the molecular formula C44H44BrN11O2S and a molecular weight of 870.88 g/mol. Its IUPAC name is 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
PubChem CID161179367
Molecular FormulaC44H44BrN11O2S
Molecular Weight870.88 g/mol
Exact Mass869.26
IUPAC Name3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESCC1CCN(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cn2)CC1.CC1CCN(c2ccc(-c3cnc4c(Br)cnn4c3)cn2)CC1
InChIInChI=1S/C27H26N6O2S.C17H18BrN5/c1-18-10-12-32(13-11-18)26-9-6-19(14-29-26)20-15-30-27-24(16-31-33(27)17-20)22-7-8-25(36(28,34)35)23-5-3-2-4-21(22)23;1-12-4-6-22(7-5-12)16-3-2-13(8-19-16)14-9-20-17-15(18)10-21-23(17)11-14/h2-9,14-18H,10-13H2,1H3,(H2,28,34,35);2-3,8-12H,4-7H2,1H3
InChIKeyUSFVUOWZGORVPA-UHFFFAOYSA-N
XLogP8.29
TPSA152.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.88
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide with MolForge

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Related Compounds

CID 140797496
CID 140797496
4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
CID 118664815
4-[6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 118894215
3-bromo-6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine;6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 159614326
4-[6-[6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 118894238
2-[4-[3-[4-(amino-methylidene-oxo-λ6-sulfanyl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-N,N-dimethylethanamine
CID 167685880
2-deuterio-4-[6-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-[6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 157064584
4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxamide
CID 130214229
CID 162317828
CID 162317828
3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]aniline
CID 82123155
1-(5-bromo-2-pyridinyl)-4-methylazepane
CID 55249997
5-[6-[6-(2,6-dimethylpiperazin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;ethane
CID 144728094

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The IUPAC name of 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (CID 161179367) is 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The canonical SMILES for 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is CC1CCN(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cn2)CC1.CC1CCN(c2ccc(-c3cnc4c(Br)cnn4c3)cn2)CC1.
What is the InChIKey of 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The InChIKey is USFVUOWZGORVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S.C17H18BrN5/c1-18-10-12-32(13-11-18)26-9-6-19(14-29-26)20-15-30-27-24(16-31-33(27)17-20)22-7-8-25(36(28,34)35)23-5-3-2-4-21(22)23;1-12-4-6-22(7-5-12)16-3-2-13(8-19-16)14-9-20-17-15(18)10-21-23(17)11-14/h2-9,14-18H,10-13H2,1H3,(H2,28,34,35);2-3,8-12H,4-7H2,1H3.
What are the key properties of 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide has a molecular weight of 870.88 g/mol, XLogP of 8.29, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;4-[6-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 161179367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).