1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

C23H23BrN6OS — CID 70214121

IUPAC1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2nc3c(-c4ccc(-c5ccsc5)nc4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H23BrN6OS/c1-2-19(31)29-8-5-14(6-9-29)21-20(24)22(25)30-23(28-21)17(12-27-30)15-3-4-18(26-11-15)16-7-10-32-13-16/h3-4,7,10-14H,2,5-6,8-9,25H2,1H3
InChIKeyLZCWWICDBKFGOX-UHFFFAOYSA-N
MW511.45 g/mol
LogP4.98
Rot. Bonds4

About 1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one

1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 70214121) has the molecular formula C23H23BrN6OS and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
PubChem CID70214121
Molecular FormulaC23H23BrN6OS
Molecular Weight511.45 g/mol
Exact Mass510.08
IUPAC Name1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(c2nc3c(-c4ccc(-c5ccsc5)nc4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H23BrN6OS/c1-2-19(31)29-8-5-14(6-9-29)21-20(24)22(25)30-23(28-21)17(12-27-30)15-3-4-18(26-11-15)16-7-10-32-13-16/h3-4,7,10-14H,2,5-6,8-9,25H2,1H3
InChIKeyLZCWWICDBKFGOX-UHFFFAOYSA-N
XLogP4.98
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one (CID 70214121) is 1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(c2nc3c(-c4ccc(-c5ccsc5)nc4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is LZCWWICDBKFGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN6OS/c1-2-19(31)29-8-5-14(6-9-29)21-20(24)22(25)30-23(28-21)17(12-27-30)15-3-4-18(26-11-15)16-7-10-32-13-16/h3-4,7,10-14H,2,5-6,8-9,25H2,1H3.
What are the key properties of 1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one?
1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 511.45 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-amino-6-bromo-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70214121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).