3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide

C34H49N11O4S — CID 146993139

IUPAC3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide
SMILESCC(N)=C(C)/C(N)=N/c1ncnc2cc(OCCCN3CCN(C(=O)c4cnc(N5CCN[C@H](C)C5)cn4)CC3)c(S(=O)(=O)C(C)(C)C)cc12
InChIInChI=1S/C34H49N11O4S/c1-22-20-45(10-8-37-22)30-19-38-27(18-39-30)33(46)44-13-11-43(12-14-44)9-7-15-49-28-17-26-25(16-29(28)50(47,48)34(4,5)6)32(41-21-40-26)42-31(36)23(2)24(3)35/h16-19,21-22,37H,7-15,20,35H2,1-6H3,(H2,36,40,41,42)/t22-/m1/s1
InChIKeyPNVGWNMHGDMQNM-JOCHJYFZSA-N
MW707.91 g/mol
LogP2.26
Rot. Bonds10

About 3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide

3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide (PubChem CID 146993139) has the molecular formula C34H49N11O4S and a molecular weight of 707.91 g/mol. Its IUPAC name is 3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide.

Molecular Properties

Compound Name3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide
PubChem CID146993139
Molecular FormulaC34H49N11O4S
Molecular Weight707.91 g/mol
Exact Mass707.37
IUPAC Name3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide
SMILESCC(N)=C(C)/C(N)=N/c1ncnc2cc(OCCCN3CCN(C(=O)c4cnc(N5CCN[C@H](C)C5)cn4)CC3)c(S(=O)(=O)C(C)(C)C)cc12
InChIInChI=1S/C34H49N11O4S/c1-22-20-45(10-8-37-22)30-19-38-27(18-39-30)33(46)44-13-11-43(12-14-44)9-7-15-49-28-17-26-25(16-29(28)50(47,48)34(4,5)6)32(41-21-40-26)42-31(36)23(2)24(3)35/h16-19,21-22,37H,7-15,20,35H2,1-6H3,(H2,36,40,41,42)/t22-/m1/s1
InChIKeyPNVGWNMHGDMQNM-JOCHJYFZSA-N
XLogP2.26
TPSA198.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.91
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 157363057
1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride
CID 138557009
tert-butyl (2R,5S)-4-benzyl-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 158280345
5-[4-[[6-tert-butylsulfonyl-4-[(3,4-dimethyl-1H-pyrrol-2-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 145386477
N-[(1S)-1-[1-[5-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrazine-2-carbonyl]piperidin-4-yl]-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)prop-2-enamide
CID 138556840
tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 138556976
(4-ethylpiperazin-1-yl)-[5-(4-methylpiperidin-1-yl)pyrazin-2-yl]methanone
CID 109275194
1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone
CID 58960248
6-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]-2-[2-[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]ethyl]-3H-isoindol-1-one
CID 155115150
(5S,8S,10aR)-3-[5-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrazine-2-carbonyl]-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
CID 134496521
[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273513
1-[4-[3-(4-aminoquinazolin-7-yl)oxypropyl]piperazin-1-yl]ethanone
CID 141289176

Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide?
The IUPAC name of 3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide (CID 146993139) is 3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide.
What is the SMILES notation for 3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide?
The canonical SMILES for 3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide is CC(N)=C(C)/C(N)=N/c1ncnc2cc(OCCCN3CCN(C(=O)c4cnc(N5CCN[C@H](C)C5)cn4)CC3)c(S(=O)(=O)C(C)(C)C)cc12.
What is the InChIKey of 3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide?
The InChIKey is PNVGWNMHGDMQNM-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H49N11O4S/c1-22-20-45(10-8-37-22)30-19-38-27(18-39-30)33(46)44-13-11-43(12-14-44)9-7-15-49-28-17-26-25(16-29(28)50(47,48)34(4,5)6)32(41-21-40-26)42-31(36)23(2)24(3)35/h16-19,21-22,37H,7-15,20,35H2,1-6H3,(H2,36,40,41,42)/t22-/m1/s1.
What are the key properties of 3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide?
3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide has a molecular weight of 707.91 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide is sourced from PubChem (CID 146993139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).