N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide

C21H28BrN5O — CID 155579538

IUPACN-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide
SMILESCC(C)c1ccc(Nc2ncc(Br)c(NCCN(C)C(=O)C3CCC3)n2)cc1
InChIInChI=1S/C21H28BrN5O/c1-14(2)15-7-9-17(10-8-15)25-21-24-13-18(22)19(26-21)23-11-12-27(3)20(28)16-5-4-6-16/h7-10,13-14,16H,4-6,11-12H2,1-3H3,(H2,23,24,25,26)
InChIKeyBZVVWOYCDBPXJM-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.78
Rot. Bonds8

About N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide

N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide (PubChem CID 155579538) has the molecular formula C21H28BrN5O and a molecular weight of 446.39 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide
PubChem CID155579538
Molecular FormulaC21H28BrN5O
Molecular Weight446.39 g/mol
Exact Mass445.15
IUPAC NameN-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide
SMILESCC(C)c1ccc(Nc2ncc(Br)c(NCCN(C)C(=O)C3CCC3)n2)cc1
InChIInChI=1S/C21H28BrN5O/c1-14(2)15-7-9-17(10-8-15)25-21-24-13-18(22)19(26-21)23-11-12-27(3)20(28)16-5-4-6-16/h7-10,13-14,16H,4-6,11-12H2,1-3H3,(H2,23,24,25,26)
InChIKeyBZVVWOYCDBPXJM-UHFFFAOYSA-N
XLogP4.78
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane
CID 171539826
N-[3-[[5-bromo-2-[4-[2-[[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CID 155602883
2-[2-[2-[4-[[5-bromo-4-[3-[cyclobutanecarbonyl(methyl)amino]propylamino]pyrimidin-2-yl]amino]phenoxy]ethylamino]-2-oxoethoxy]acetic acid
CID 155602873
N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CID 155077196
N-[3-[[5-bromo-2-[4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CID 155077033
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
trans-(1S,2S)-2-[[5-bromo-2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]-N-propan-2-ylcyclopentane-1-carboxamide
CID 25005449
(2R,4S)-1-[(2R)-5-[2-[4-[4-[2-[4-[[5-bromo-4-[2-[cyclobutanecarbonyl(methyl)amino]ethylamino]pyrimidin-2-yl]amino]phenoxy]ethoxy]butoxy]butoxy]ethoxy]-2-tert-butyl-4-oxopentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 159543387
N-[6-(4-propan-2-ylanilino)-3-pyridinyl]cyclobutanecarboxamide
CID 113017854
5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine
CID 10275057
N-[3-[[5-chloro-2-[4-fluoro-3-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-4-yl]amino]propyl]-N-methylpiperidine-4-carboxamide
CID 150996560
N-[4-(4-propan-2-ylanilino)phenyl]cyclobutanecarboxamide
CID 112986646

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide?
The IUPAC name of N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide (CID 155579538) is N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide.
What is the SMILES notation for N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide?
The canonical SMILES for N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide is CC(C)c1ccc(Nc2ncc(Br)c(NCCN(C)C(=O)C3CCC3)n2)cc1.
What is the InChIKey of N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide?
The InChIKey is BZVVWOYCDBPXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5O/c1-14(2)15-7-9-17(10-8-15)25-21-24-13-18(22)19(26-21)23-11-12-27(3)20(28)16-5-4-6-16/h7-10,13-14,16H,4-6,11-12H2,1-3H3,(H2,23,24,25,26).
What are the key properties of N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide?
N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide has a molecular weight of 446.39 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 155579538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).