(6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone

C25H28FN5O — CID 169003832

IUPAC(6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESCC1(C)CN(C(=O)C2CCN(c3cc(-n4cccc4)ncn3)CC2)Cc2ccc(F)cc21
InChIInChI=1S/C25H28FN5O/c1-25(2)16-31(15-19-5-6-20(26)13-21(19)25)24(32)18-7-11-30(12-8-18)23-14-22(27-17-28-23)29-9-3-4-10-29/h3-6,9-10,13-14,17-18H,7-8,11-12,15-16H2,1-2H3
InChIKeyYENOPZVALUCNSM-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.94
Rot. Bonds3

About (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone

(6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 169003832) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID169003832
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name(6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESCC1(C)CN(C(=O)C2CCN(c3cc(-n4cccc4)ncn3)CC2)Cc2ccc(F)cc21
InChIInChI=1S/C25H28FN5O/c1-25(2)16-31(15-19-5-6-20(26)13-21(19)25)24(32)18-7-11-30(12-8-18)23-14-22(27-17-28-23)29-9-3-4-10-29/h3-6,9-10,13-14,17-18H,7-8,11-12,15-16H2,1-2H3
InChIKeyYENOPZVALUCNSM-UHFFFAOYSA-N
XLogP3.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-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

Related Compounds

(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 169003833
cyclopropyl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 71800031
(6,7-dichloro-1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 169003835
N-(4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341861
cyclopropyl-[6-[1-(4-fluorophenyl)ethylamino]sulfanyl-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl]methanone
CID 168898240
(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 169003840
[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 90520235
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-imidazol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 90520409
cyclopentyl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343339
[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 169003821
(3-fluoro-4-pyridinyl)-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342101
N-(3-fluorophenyl)-1-(6-imidazol-1-ylpyrimidin-4-yl)piperidine-4-carboxamide
CID 90520304

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone (CID 169003832) is (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is CC1(C)CN(C(=O)C2CCN(c3cc(-n4cccc4)ncn3)CC2)Cc2ccc(F)cc21.
What is the InChIKey of (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is YENOPZVALUCNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-25(2)16-31(15-19-5-6-20(26)13-21(19)25)24(32)18-7-11-30(12-8-18)23-14-22(27-17-28-23)29-9-3-4-10-29/h3-6,9-10,13-14,17-18H,7-8,11-12,15-16H2,1-2H3.
What are the key properties of (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone?
(6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 433.53 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 169003832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).