[2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C30H30FN9O — CID 176551682

IUPAC[2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCNC1CN(c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(-c5cnn(C)n5)n4n3)c(F)c2)C1
InChIInChI=1S/C30H30FN9O/c1-18-22-7-5-4-6-19(22)10-11-39(18)30(41)26-13-28(27-15-33-37(3)35-27)40-29(34-26)14-25(36-40)23-9-8-21(12-24(23)31)38-16-20(17-38)32-2/h4-9,12-15,18,20,32H,10-11,16-17H2,1-3H3/t18-/m1/s1
InChIKeyDRFXDMUFYPWGET-GOSISDBHSA-N
MW551.63 g/mol
LogP3.50
Rot. Bonds5

About [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 176551682) has the molecular formula C30H30FN9O and a molecular weight of 551.63 g/mol. Its IUPAC name is [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID176551682
Molecular FormulaC30H30FN9O
Molecular Weight551.63 g/mol
Exact Mass551.26
IUPAC Name[2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCNC1CN(c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(-c5cnn(C)n5)n4n3)c(F)c2)C1
InChIInChI=1S/C30H30FN9O/c1-18-22-7-5-4-6-19(22)10-11-39(18)30(41)26-13-28(27-15-33-37(3)35-27)40-29(34-26)14-25(36-40)23-9-8-21(12-24(23)31)38-16-20(17-38)32-2/h4-9,12-15,18,20,32H,10-11,16-17H2,1-3H3/t18-/m1/s1
InChIKeyDRFXDMUFYPWGET-GOSISDBHSA-N
XLogP3.50
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 176551682) is [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CNC1CN(c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(-c5cnn(C)n5)n4n3)c(F)c2)C1.
What is the InChIKey of [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is DRFXDMUFYPWGET-GOSISDBHSA-N. The full InChI is InChI=1S/C30H30FN9O/c1-18-22-7-5-4-6-19(22)10-11-39(18)30(41)26-13-28(27-15-33-37(3)35-27)40-29(34-26)14-25(36-40)23-9-8-21(12-24(23)31)38-16-20(17-38)32-2/h4-9,12-15,18,20,32H,10-11,16-17H2,1-3H3/t18-/m1/s1.
What are the key properties of [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 551.63 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-fluoro-4-[3-(methylamino)azetidin-1-yl]phenyl]-7-(2-methyltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 176551682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).