2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

C33H39BrN14O2 — CID 58837309

IUPAC2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
SMILESCn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)n5cc(-c6cnn7c(N)c(Br)c(C8CCCNC8)nc67)cn5)NC4)nc23)cn1
InChIInChI=1S/C33H39BrN14O2/c1-33(2,46-17-21(13-40-46)23-15-42-48-29(36)27(34)28(44-31(23)48)19-5-4-8-37-10-19)50-32(49)24-7-6-18(11-38-24)25-9-26(35)47-30(43-25)22(14-41-47)20-12-39-45(3)16-20/h9,12-19,24,37-38H,4-8,10-11,35-36H2,1-3H3/t18-,19?,24-/m0/s1
InChIKeyFJRRIZGYVJPMRH-GZODMWGESA-N
MW743.68 g/mol
LogP3.20
Rot. Bonds7

About 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (PubChem CID 58837309) has the molecular formula C33H39BrN14O2 and a molecular weight of 743.68 g/mol. Its IUPAC name is 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Name2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
PubChem CID58837309
Molecular FormulaC33H39BrN14O2
Molecular Weight743.68 g/mol
Exact Mass742.26
IUPAC Name2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
SMILESCn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)n5cc(-c6cnn7c(N)c(Br)c(C8CCCNC8)nc67)cn5)NC4)nc23)cn1
InChIInChI=1S/C33H39BrN14O2/c1-33(2,46-17-21(13-40-46)23-15-42-48-29(36)27(34)28(44-31(23)48)19-5-4-8-37-10-19)50-32(49)24-7-6-18(11-38-24)25-9-26(35)47-30(43-25)22(14-41-47)20-12-39-45(3)16-20/h9,12-19,24,37-38H,4-8,10-11,35-36H2,1-3H3/t18-,19?,24-/m0/s1
InChIKeyFJRRIZGYVJPMRH-GZODMWGESA-N
XLogP3.20
TPSA198.42 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.68
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The IUPAC name of 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (CID 58837309) is 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.
What is the SMILES notation for 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The canonical SMILES for 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is Cn1cc(-c2cnn3c(N)cc([C@H]4CC[C@@H](C(=O)OC(C)(C)n5cc(-c6cnn7c(N)c(Br)c(C8CCCNC8)nc67)cn5)NC4)nc23)cn1.
What is the InChIKey of 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The InChIKey is FJRRIZGYVJPMRH-GZODMWGESA-N. The full InChI is InChI=1S/C33H39BrN14O2/c1-33(2,46-17-21(13-40-46)23-15-42-48-29(36)27(34)28(44-31(23)48)19-5-4-8-37-10-19)50-32(49)24-7-6-18(11-38-24)25-9-26(35)47-30(43-25)22(14-41-47)20-12-39-45(3)16-20/h9,12-19,24,37-38H,4-8,10-11,35-36H2,1-3H3/t18-,19?,24-/m0/s1.
What are the key properties of 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate has a molecular weight of 743.68 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-amino-6-bromo-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]propan-2-yl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is sourced from PubChem (CID 58837309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).