N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

C28H31BrN14OS — CID 71011341

IUPACN-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(Nn4cc(-c5cnn6c(N)cc(C7CNCCS7=O)nc56)cn4)c(Br)c(C4CCCCN4)nc23)cn1
InChIInChI=1S/C28H31BrN14OS/c1-40-14-16(9-33-40)18-12-36-43-27(18)38-25(20-4-2-3-5-32-20)24(29)28(43)39-41-15-17(10-34-41)19-11-35-42-23(30)8-21(37-26(19)42)22-13-31-6-7-45(22)44/h8-12,14-15,20,22,31-32,39H,2-7,13,30H2,1H3
InChIKeyDUBWSZCAIGYQJJ-UHFFFAOYSA-N
MW691.62 g/mol
LogP2.46
Rot. Bonds6

About N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71011341) has the molecular formula C28H31BrN14OS and a molecular weight of 691.62 g/mol. Its IUPAC name is N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71011341
Molecular FormulaC28H31BrN14OS
Molecular Weight691.62 g/mol
Exact Mass690.17
IUPAC NameN-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(Nn4cc(-c5cnn6c(N)cc(C7CNCCS7=O)nc56)cn4)c(Br)c(C4CCCCN4)nc23)cn1
InChIInChI=1S/C28H31BrN14OS/c1-40-14-16(9-33-40)18-12-36-43-27(18)38-25(20-4-2-3-5-32-20)24(29)28(43)39-41-15-17(10-34-41)19-11-35-42-23(30)8-21(37-26(19)42)22-13-31-6-7-45(22)44/h8-12,14-15,20,22,31-32,39H,2-7,13,30H2,1H3
InChIKeyDUBWSZCAIGYQJJ-UHFFFAOYSA-N
XLogP2.46
TPSA175.20 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.62
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 71011341) is N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is Cn1cc(-c2cnn3c(Nn4cc(-c5cnn6c(N)cc(C7CNCCS7=O)nc56)cn4)c(Br)c(C4CCCCN4)nc23)cn1.
What is the InChIKey of N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is DUBWSZCAIGYQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN14OS/c1-40-14-16(9-33-40)18-12-36-43-27(18)38-25(20-4-2-3-5-32-20)24(29)28(43)39-41-15-17(10-34-41)19-11-35-42-23(30)8-21(37-26(19)42)22-13-31-6-7-45(22)44/h8-12,14-15,20,22,31-32,39H,2-7,13,30H2,1H3.
What are the key properties of N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?
N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 691.62 g/mol, XLogP of 2.46, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-amino-5-(1-oxo-1,4-thiazinan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]-6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71011341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).