2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C27H29BrN8O3 — CID 175555821

IUPAC2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(-c3cnn(C)c3)c(C3CNCCO3)cc2OC)ncc1Br
InChIInChI=1S/C27H29BrN8O3/c1-29-26(37)17-6-4-5-7-21(17)33-25-20(28)13-31-27(35-25)34-22-10-18(16-12-32-36(2)15-16)19(11-23(22)38-3)24-14-30-8-9-39-24/h4-7,10-13,15,24,30H,8-9,14H2,1-3H3,(H,29,37)(H2,31,33,34,35)
InChIKeyOAUNOTLMPJWMHW-UHFFFAOYSA-N
MW593.49 g/mol
LogP4.16
Rot. Bonds8

About 2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 175555821) has the molecular formula C27H29BrN8O3 and a molecular weight of 593.49 g/mol. Its IUPAC name is 2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID175555821
Molecular FormulaC27H29BrN8O3
Molecular Weight593.49 g/mol
Exact Mass592.15
IUPAC Name2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(-c3cnn(C)c3)c(C3CNCCO3)cc2OC)ncc1Br
InChIInChI=1S/C27H29BrN8O3/c1-29-26(37)17-6-4-5-7-21(17)33-25-20(28)13-31-27(35-25)34-22-10-18(16-12-32-36(2)15-16)19(11-23(22)38-3)24-14-30-8-9-39-24/h4-7,10-13,15,24,30H,8-9,14H2,1-3H3,(H,29,37)(H2,31,33,34,35)
InChIKeyOAUNOTLMPJWMHW-UHFFFAOYSA-N
XLogP4.16
TPSA127.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.49
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
CID 175555869
4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile
CID 175555875
2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830292
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-fluoro-2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylphenyl]pyrimidine-2,4-diamine
CID 175555825
5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine
CID 168838602
5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride
CID 175479702
4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine
CID 175555877
2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 156831616
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[(2S)-2-(methoxymethyl)morpholin-2-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 175105946
[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 163847814
1-[4-[4-[[5-bromo-4-[(5-dimethoxyphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 175784250
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 175555821) is 2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(-c3cnn(C)c3)c(C3CNCCO3)cc2OC)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is OAUNOTLMPJWMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN8O3/c1-29-26(37)17-6-4-5-7-21(17)33-25-20(28)13-31-27(35-25)34-22-10-18(16-12-32-36(2)15-16)19(11-23(22)38-3)24-14-30-8-9-39-24/h4-7,10-13,15,24,30H,8-9,14H2,1-3H3,(H,29,37)(H2,31,33,34,35).
What are the key properties of 2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 593.49 g/mol, XLogP of 4.16, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 175555821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).