2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol

C28H36BrFN6O2 — CID 165391460

IUPAC2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol
SMILESCOc1cc(Nc2ncc(Br)c(Nc3cc(F)ccc3C(C)(C)O)n2)c(C)cc1N1CCC[C@@H]1CN(C)C
InChIInChI=1S/C28H36BrFN6O2/c1-17-12-24(36-11-7-8-19(36)16-35(4)5)25(38-6)14-22(17)33-27-31-15-21(29)26(34-27)32-23-13-18(30)9-10-20(23)28(2,3)37/h9-10,12-15,19,37H,7-8,11,16H2,1-6H3,(H2,31,32,33,34)/t19-/m1/s1
InChIKeyDVZWTAOQVQEOKJ-LJQANCHMSA-N
MW587.54 g/mol
LogP5.94
Rot. Bonds9

About 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol

2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol (PubChem CID 165391460) has the molecular formula C28H36BrFN6O2 and a molecular weight of 587.54 g/mol. Its IUPAC name is 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol
PubChem CID165391460
Molecular FormulaC28H36BrFN6O2
Molecular Weight587.54 g/mol
Exact Mass586.21
IUPAC Name2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol
SMILESCOc1cc(Nc2ncc(Br)c(Nc3cc(F)ccc3C(C)(C)O)n2)c(C)cc1N1CCC[C@@H]1CN(C)C
InChIInChI=1S/C28H36BrFN6O2/c1-17-12-24(36-11-7-8-19(36)16-35(4)5)25(38-6)14-22(17)33-27-31-15-21(29)26(34-27)32-23-13-18(30)9-10-20(23)28(2,3)37/h9-10,12-15,19,37H,7-8,11,16H2,1-6H3,(H2,31,32,33,34)/t19-/m1/s1
InChIKeyDVZWTAOQVQEOKJ-LJQANCHMSA-N
XLogP5.94
TPSA85.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.54
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol with MolForge

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Related Compounds

2-[2-[[5-bromo-2-[4-[4-(dimethylamino)piperidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol
CID 165391430
2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol
CID 165391467
2-[2-[[5-bromo-2-[[(1R)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-methoxy-6-methylidenecyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol
CID 175801075
2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-fluorophenyl]propan-2-ol
CID 165391445
1-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-4-fluorophenyl]ethanol
CID 165391481
2-[2-[[5-bromo-2-[5-methoxy-2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-fluorophenyl]propan-2-ol
CID 165391478
8-[[5-bromo-2-[5-methoxy-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-1-ol
CID 165391534
2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol
CID 147265197
5-bromo-2-N-ethyl-4-N-(5-fluoro-2-methylphenyl)pyrimidine-2,4-diamine
CID 80762209
5-bromo-4-N-(5-fluoro-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80761631
5-bromo-N-(4-fluoro-2-methylphenyl)-4-methoxypyrimidin-2-amine
CID 106998688
N-[2-[[5-bromo-2-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]amino]-5-fluorophenyl]methanesulfonamide
CID 165395086

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol?
The IUPAC name of 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol (CID 165391460) is 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol?
The canonical SMILES for 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol is COc1cc(Nc2ncc(Br)c(Nc3cc(F)ccc3C(C)(C)O)n2)c(C)cc1N1CCC[C@@H]1CN(C)C.
What is the InChIKey of 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol?
The InChIKey is DVZWTAOQVQEOKJ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H36BrFN6O2/c1-17-12-24(36-11-7-8-19(36)16-35(4)5)25(38-6)14-22(17)33-27-31-15-21(29)26(34-27)32-23-13-18(30)9-10-20(23)28(2,3)37/h9-10,12-15,19,37H,7-8,11,16H2,1-6H3,(H2,31,32,33,34)/t19-/m1/s1.
What are the key properties of 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol?
2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol has a molecular weight of 587.54 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-bromo-2-[4-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-methoxy-2-methylanilino]pyrimidin-4-yl]amino]-4-fluorophenyl]propan-2-ol is sourced from PubChem (CID 165391460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).