[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone

C23H27BrFN7O — CID 67090522

IUPAC[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone
SMILESCN(C)CCn1cc(-c2ccc(F)cc2)c(C(=O)N2CCC[C@H]2CNc2ncc(Br)cn2)n1
InChIInChI=1S/C23H27BrFN7O/c1-30(2)10-11-31-15-20(16-5-7-18(25)8-6-16)21(29-31)22(33)32-9-3-4-19(32)14-28-23-26-12-17(24)13-27-23/h5-8,12-13,15,19H,3-4,9-11,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1
InChIKeyCIDWOPYIDOVOAS-IBGZPJMESA-N
MW516.42 g/mol
LogP3.52
Rot. Bonds8

About [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone

[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 67090522) has the molecular formula C23H27BrFN7O and a molecular weight of 516.42 g/mol. Its IUPAC name is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID67090522
Molecular FormulaC23H27BrFN7O
Molecular Weight516.42 g/mol
Exact Mass515.14
IUPAC Name[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone
SMILESCN(C)CCn1cc(-c2ccc(F)cc2)c(C(=O)N2CCC[C@H]2CNc2ncc(Br)cn2)n1
InChIInChI=1S/C23H27BrFN7O/c1-30(2)10-11-31-15-20(16-5-7-18(25)8-6-16)21(29-31)22(33)32-9-3-4-19(32)14-28-23-26-12-17(24)13-27-23/h5-8,12-13,15,19H,3-4,9-11,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1
InChIKeyCIDWOPYIDOVOAS-IBGZPJMESA-N
XLogP3.52
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone with MolForge

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Related Compounds

[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-[(2S)-2-(methylaminomethyl)piperidin-1-yl]methanone
CID 67090059
[(2S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67089896
[(2S)-2-[[(6,7-difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
CID 67090353
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 67090176
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 67090463
[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 67090007
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(quinoxalin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10276421
[2-[[(6,7-difluoroquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1-methyltriazol-4-yl]methanone
CID 67090365
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
CID 161106322
[2-[(S)-(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]piperidin-1-yl]-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
CID 69372507
[5-[3-(dimethylamino)propylamino]-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109186143
6-[[4-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]morpholin-3-yl]methylamino]pyridine-3-carbonitrile
CID 10223883

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone (CID 67090522) is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone is CN(C)CCn1cc(-c2ccc(F)cc2)c(C(=O)N2CCC[C@H]2CNc2ncc(Br)cn2)n1.
What is the InChIKey of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is CIDWOPYIDOVOAS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27BrFN7O/c1-30(2)10-11-31-15-20(16-5-7-18(25)8-6-16)21(29-31)22(33)32-9-3-4-19(32)14-28-23-26-12-17(24)13-27-23/h5-8,12-13,15,19H,3-4,9-11,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1.
What are the key properties of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone?
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 516.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[1-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 67090522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).