[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol

C22H30BrN9O — CID 142900396

IUPAC[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol
SMILESCN(C)[C@H]1CCN(C(O)Nc2cccc(Nc3ncc(Br)c(NCCc4cnc[nH]4)n3)c2)C1
InChIInChI=1S/C22H30BrN9O/c1-31(2)18-7-9-32(13-18)22(33)29-16-5-3-4-15(10-16)28-21-26-12-19(23)20(30-21)25-8-6-17-11-24-14-27-17/h3-5,10-12,14,18,22,29,33H,6-9,13H2,1-2H3,(H,24,27)(H2,25,26,28,30)/t18-,22?/m0/s1
InChIKeyMMXQMFWMVLXGNJ-HXBUSHRASA-N
MW516.45 g/mol
LogP2.68
Rot. Bonds10

About [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol

[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol (PubChem CID 142900396) has the molecular formula C22H30BrN9O and a molecular weight of 516.45 g/mol. Its IUPAC name is [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol.

Molecular Properties

Compound Name[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol
PubChem CID142900396
Molecular FormulaC22H30BrN9O
Molecular Weight516.45 g/mol
Exact Mass515.18
IUPAC Name[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol
SMILESCN(C)[C@H]1CCN(C(O)Nc2cccc(Nc3ncc(Br)c(NCCc4cnc[nH]4)n3)c2)C1
InChIInChI=1S/C22H30BrN9O/c1-31(2)18-7-9-32(13-18)22(33)29-16-5-3-4-15(10-16)28-21-26-12-19(23)20(30-21)25-8-6-17-11-24-14-27-17/h3-5,10-12,14,18,22,29,33H,6-9,13H2,1-2H3,(H,24,27)(H2,25,26,28,30)/t18-,22?/m0/s1
InChIKeyMMXQMFWMVLXGNJ-HXBUSHRASA-N
XLogP2.68
TPSA117.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol with MolForge

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Related Compounds

N-[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 10364570
2-N-[3-amino-5-(trifluoromethyl)phenyl]-5-bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 10003454
CID 89198453
CID 89198453
1-[3-[[4-[2-(1H-imidazol-5-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]phenyl]-3-(2-piperidin-1-ylethyl)urea
CID 142900468
CID 89198507
CID 89198507
5-ethyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-phenylpyrimidine-2,4-diamine
CID 141089686
3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
CID 68819718
5-[2-[3-[3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]-2-N-[4-(2,5-dihydropyrrol-1-ylmethyl)phenyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidine-2,4-diamine
CID 142900365
(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
CID 173212562
N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane
CID 171539826
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylpyridin-2-amine
CID 79718614
1-[3-[[5-bromo-4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]-3-pentylurea
CID 142900549

Frequently Asked Questions

What is the IUPAC name of [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol?
The IUPAC name of [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol (CID 142900396) is [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol.
What is the SMILES notation for [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol?
The canonical SMILES for [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol is CN(C)[C@H]1CCN(C(O)Nc2cccc(Nc3ncc(Br)c(NCCc4cnc[nH]4)n3)c2)C1.
What is the InChIKey of [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol?
The InChIKey is MMXQMFWMVLXGNJ-HXBUSHRASA-N. The full InChI is InChI=1S/C22H30BrN9O/c1-31(2)18-7-9-32(13-18)22(33)29-16-5-3-4-15(10-16)28-21-26-12-19(23)20(30-21)25-8-6-17-11-24-14-27-17/h3-5,10-12,14,18,22,29,33H,6-9,13H2,1-2H3,(H,24,27)(H2,25,26,28,30)/t18-,22?/m0/s1.
What are the key properties of [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol?
[3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol has a molecular weight of 516.45 g/mol, XLogP of 2.68, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-bromo-4-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-2-yl]amino]anilino]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanol is sourced from PubChem (CID 142900396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).