N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane

C22H32BrN5O — CID 171539826

IUPACN-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane
SMILESCC(C)C.CN(CCNc1nc(Nc2ccccc2)ncc1Br)C(=O)C1CCC1
InChIInChI=1S/C18H22BrN5O.C4H10/c1-24(17(25)13-6-5-7-13)11-10-20-16-15(19)12-21-18(23-16)22-14-8-3-2-4-9-14;1-4(2)3/h2-4,8-9,12-13H,5-7,10-11H2,1H3,(H2,20,21,22,23);4H,1-3H3
InChIKeyOTNJKAKSYJAAQT-UHFFFAOYSA-N
MW462.44 g/mol
LogP5.32
Rot. Bonds7

About N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane

N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane (PubChem CID 171539826) has the molecular formula C22H32BrN5O and a molecular weight of 462.44 g/mol. Its IUPAC name is N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane.

Molecular Properties

Compound NameN-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane
PubChem CID171539826
Molecular FormulaC22H32BrN5O
Molecular Weight462.44 g/mol
Exact Mass461.18
IUPAC NameN-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane
SMILESCC(C)C.CN(CCNc1nc(Nc2ccccc2)ncc1Br)C(=O)C1CCC1
InChIInChI=1S/C18H22BrN5O.C4H10/c1-24(17(25)13-6-5-7-13)11-10-20-16-15(19)12-21-18(23-16)22-14-8-3-2-4-9-14;1-4(2)3/h2-4,8-9,12-13H,5-7,10-11H2,1H3,(H2,20,21,22,23);4H,1-3H3
InChIKeyOTNJKAKSYJAAQT-UHFFFAOYSA-N
XLogP5.32
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[5-bromo-2-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]ethyl]-N-methylcyclobutanecarboxamide
CID 155579538
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-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
CID 155602883
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
5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine
CID 10275057
5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 11668111
3-[[5-bromo-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidin-4-yl]amino]propanoic acid
CID 68819718
(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
CID 173212562
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
3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propanamide
CID 68621888

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane?
The IUPAC name of N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane (CID 171539826) is N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane.
What is the SMILES notation for N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane?
The canonical SMILES for N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane is CC(C)C.CN(CCNc1nc(Nc2ccccc2)ncc1Br)C(=O)C1CCC1.
What is the InChIKey of N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane?
The InChIKey is OTNJKAKSYJAAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O.C4H10/c1-24(17(25)13-6-5-7-13)11-10-20-16-15(19)12-21-18(23-16)22-14-8-3-2-4-9-14;1-4(2)3/h2-4,8-9,12-13H,5-7,10-11H2,1H3,(H2,20,21,22,23);4H,1-3H3.
What are the key properties of N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane?
N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane has a molecular weight of 462.44 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane is sourced from PubChem (CID 171539826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).