(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H18BrN5O — CID 58416434

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cccc(-c3cccnc3)c2CCN1C(=O)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C22H18BrN5O/c1-14-17-5-2-6-18(15-4-3-8-24-11-15)19(17)7-9-27(14)22(29)20-10-21-25-12-16(23)13-28(21)26-20/h2-6,8,10-14H,7,9H2,1H3
InChIKeyVMAYFIKYEFFJJR-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.31
Rot. Bonds2

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 58416434) has the molecular formula C22H18BrN5O and a molecular weight of 448.32 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID58416434
Molecular FormulaC22H18BrN5O
Molecular Weight448.32 g/mol
Exact Mass447.07
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cccc(-c3cccnc3)c2CCN1C(=O)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C22H18BrN5O/c1-14-17-5-2-6-18(15-4-3-8-24-11-15)19(17)7-9-27(14)22(29)20-10-21-25-12-16(23)13-28(21)26-20/h2-6,8,10-14H,7,9H2,1H3
InChIKeyVMAYFIKYEFFJJR-UHFFFAOYSA-N
XLogP4.31
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 58416434) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1c2cccc(-c3cccnc3)c2CCN1C(=O)c1cc2ncc(Br)cn2n1.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is VMAYFIKYEFFJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O/c1-14-17-5-2-6-18(15-4-3-8-24-11-15)19(17)7-9-27(14)22(29)20-10-21-25-12-16(23)13-28(21)26-20/h2-6,8,10-14H,7,9H2,1H3.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 448.32 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 58416434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).