1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

C29H32F3N9O — CID 118396139

IUPAC1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(N(C)C)nc2)CC3)CCN1C(=O)Cn1ncc2cccnc21
InChIInChI=1S/C29H32F3N9O/c1-19-16-39(11-12-40(19)26(42)18-41-27-20(13-36-41)5-4-9-33-27)25-7-6-24(29(30,31)32)22-8-10-38(17-23(22)25)21-14-34-28(35-15-21)37(2)3/h4-7,9,13-15,19H,8,10-12,16-18H2,1-3H3/t19-/m1/s1
InChIKeyJUKZHLXYATYPKZ-LJQANCHMSA-N
MW579.63 g/mol
LogP3.61
Rot. Bonds5

About 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone

1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (PubChem CID 118396139) has the molecular formula C29H32F3N9O and a molecular weight of 579.63 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.

Molecular Properties

Compound Name1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
PubChem CID118396139
Molecular FormulaC29H32F3N9O
Molecular Weight579.63 g/mol
Exact Mass579.27
IUPAC Name1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(N(C)C)nc2)CC3)CCN1C(=O)Cn1ncc2cccnc21
InChIInChI=1S/C29H32F3N9O/c1-19-16-39(11-12-40(19)26(42)18-41-27-20(13-36-41)5-4-9-33-27)25-7-6-24(29(30,31)32)22-8-10-38(17-23(22)25)21-14-34-28(35-15-21)37(2)3/h4-7,9,13-15,19H,8,10-12,16-18H2,1-3H3/t19-/m1/s1
InChIKeyJUKZHLXYATYPKZ-LJQANCHMSA-N
XLogP3.61
TPSA86.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.63
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The IUPAC name of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone (CID 118396139) is 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone.
What is the SMILES notation for 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The canonical SMILES for 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(N(C)C)nc2)CC3)CCN1C(=O)Cn1ncc2cccnc21.
What is the InChIKey of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
The InChIKey is JUKZHLXYATYPKZ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H32F3N9O/c1-19-16-39(11-12-40(19)26(42)18-41-27-20(13-36-41)5-4-9-33-27)25-7-6-24(29(30,31)32)22-8-10-38(17-23(22)25)21-14-34-28(35-15-21)37(2)3/h4-7,9,13-15,19H,8,10-12,16-18H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone?
1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone has a molecular weight of 579.63 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone is sourced from PubChem (CID 118396139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).