[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone

C30H29BrN6O — CID 70877163

IUPAC[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone
SMILESO=C(C1C=CC(c2ccccc2)=CC1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C30H29BrN6O/c31-26-20-34-37-28(33-19-21-5-4-14-32-18-21)17-27(35-29(26)37)24-12-15-36(16-13-24)30(38)25-10-8-23(9-11-25)22-6-2-1-3-7-22/h1-10,14,17-18,20,24-25,33H,11-13,15-16,19H2
InChIKeyBJRGBFKGDHYSHQ-UHFFFAOYSA-N
MW569.51 g/mol
LogP5.86
Rot. Bonds6

About [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone

[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone (PubChem CID 70877163) has the molecular formula C30H29BrN6O and a molecular weight of 569.51 g/mol. Its IUPAC name is [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone
PubChem CID70877163
Molecular FormulaC30H29BrN6O
Molecular Weight569.51 g/mol
Exact Mass568.16
IUPAC Name[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone
SMILESO=C(C1C=CC(c2ccccc2)=CC1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C30H29BrN6O/c31-26-20-34-37-28(33-19-21-5-4-14-32-18-21)17-27(35-29(26)37)24-12-15-36(16-13-24)30(38)25-10-8-23(9-11-25)22-6-2-1-3-7-22/h1-10,14,17-18,20,24-25,33H,11-13,15-16,19H2
InChIKeyBJRGBFKGDHYSHQ-UHFFFAOYSA-N
XLogP5.86
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone?
The IUPAC name of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone (CID 70877163) is [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone.
What is the SMILES notation for [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone?
The canonical SMILES for [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone is O=C(C1C=CC(c2ccccc2)=CC1)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone?
The InChIKey is BJRGBFKGDHYSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN6O/c31-26-20-34-37-28(33-19-21-5-4-14-32-18-21)17-27(35-29(26)37)24-12-15-36(16-13-24)30(38)25-10-8-23(9-11-25)22-6-2-1-3-7-22/h1-10,14,17-18,20,24-25,33H,11-13,15-16,19H2.
What are the key properties of [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone?
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone has a molecular weight of 569.51 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-phenylcyclohexa-2,4-dien-1-yl)methanone is sourced from PubChem (CID 70877163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).