3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine

C27H29N7 — CID 163296494

IUPAC3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
SMILESC=Cc1nccc(-c2cnn3cc(-c4ccc(CCCN5CCNCC5)nc4)cnc23)c1C=C
InChIInChI=1S/C27H29N7/c1-3-23-24(9-10-29-26(23)4-2)25-18-32-34-19-21(17-31-27(25)34)20-7-8-22(30-16-20)6-5-13-33-14-11-28-12-15-33/h3-4,7-10,16-19,28H,1-2,5-6,11-15H2
InChIKeyNQEHBTBHTNJXJC-UHFFFAOYSA-N
MW451.58 g/mol
LogP3.98
Rot. Bonds8

About 3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine

3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 163296494) has the molecular formula C27H29N7 and a molecular weight of 451.58 g/mol. Its IUPAC name is 3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
PubChem CID163296494
Molecular FormulaC27H29N7
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
SMILESC=Cc1nccc(-c2cnn3cc(-c4ccc(CCCN5CCNCC5)nc4)cnc23)c1C=C
InChIInChI=1S/C27H29N7/c1-3-23-24(9-10-29-26(23)4-2)25-18-32-34-19-21(17-31-27(25)34)20-7-8-22(30-16-20)6-5-13-33-14-11-28-12-15-33/h3-4,7-10,16-19,28H,1-2,5-6,11-15H2
InChIKeyNQEHBTBHTNJXJC-UHFFFAOYSA-N
XLogP3.98
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine (CID 163296494) is 3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine is C=Cc1nccc(-c2cnn3cc(-c4ccc(CCCN5CCNCC5)nc4)cnc23)c1C=C.
What is the InChIKey of 3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is NQEHBTBHTNJXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7/c1-3-23-24(9-10-29-26(23)4-2)25-18-32-34-19-21(17-31-27(25)34)20-7-8-22(30-16-20)6-5-13-33-14-11-28-12-15-33/h3-4,7-10,16-19,28H,1-2,5-6,11-15H2.
What are the key properties of 3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine?
3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 451.58 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(ethenyl)-4-pyridinyl]-6-[6-(3-piperazin-1-ylpropyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163296494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).