2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone

C23H27BrN8O — CID 11642011

IUPAC2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1
InChIInChI=1S/C23H27BrN8O/c1-31-8-10-32(11-9-31)21(33)12-15-2-6-17(7-3-15)26-23-25-14-18(24)22(28-23)27-20-13-19(29-30-20)16-4-5-16/h2-3,6-7,13-14,16H,4-5,8-12H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyDWMPPXJKEXXXHA-UHFFFAOYSA-N
MW511.43 g/mol
LogP3.64
Rot. Bonds7

About 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 11642011) has the molecular formula C23H27BrN8O and a molecular weight of 511.43 g/mol. Its IUPAC name is 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID11642011
Molecular FormulaC23H27BrN8O
Molecular Weight511.43 g/mol
Exact Mass510.15
IUPAC Name2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1
InChIInChI=1S/C23H27BrN8O/c1-31-8-10-32(11-9-31)21(33)12-15-2-6-17(7-3-15)26-23-25-14-18(24)22(28-23)27-20-13-19(29-30-20)16-4-5-16/h2-3,6-7,13-14,16H,4-5,8-12H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyDWMPPXJKEXXXHA-UHFFFAOYSA-N
XLogP3.64
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.43
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

(3S)-3-({5-Chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-N-methylpropanamide
CID 11441796
(3s)-3-({5-Chloro-4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-n,n-dimethylpropanamide
CID 24949093
2-N-benzyl-5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 24949247
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 24949399
5-bromo-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-phenylethyl]pyrimidine-2,4-diamine
CID 24949400
2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
N-[2-(Methylamino)-2-Oxidanylidene-Ethyl]-2-(4-Pyrazol-1-Ylphenyl)-N-(1-Pyridin-2-Ylpiperidin-4-Yl)ethanamide
CID 122391195
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 155804588
2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
CID 162540425
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 122190497
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162643507
N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162650418

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 11642011) is 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2ccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1.
What is the InChIKey of 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DWMPPXJKEXXXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN8O/c1-31-8-10-32(11-9-31)21(33)12-15-2-6-17(7-3-15)26-23-25-14-18(24)22(28-23)27-20-13-19(29-30-20)16-4-5-16/h2-3,6-7,13-14,16H,4-5,8-12H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 511.43 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 11642011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).