tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

C31H39N9O4 — CID 150204247

IUPACtert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCNc1nc(Nc2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)OC)n1
InChIInChI=1S/C31H39N9O4/c1-31(2,3)44-30(42)40-15-13-39(14-16-40)20-23-7-6-8-24(17-23)34-28-36-27(33-4)37-29(38-28)35-25(26(41)43-5)18-21-9-11-22(19-32)12-10-21/h6-12,17,25H,13-16,18,20H2,1-5H3,(H3,33,34,35,36,37,38)/t25-/m0/s1
InChIKeyFQDJKDSWCCSNMO-VWLOTQADSA-N
MW601.71 g/mol
LogP3.78
Rot. Bonds10

About tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 150204247) has the molecular formula C31H39N9O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID150204247
Molecular FormulaC31H39N9O4
Molecular Weight601.71 g/mol
Exact Mass601.31
IUPAC Nametert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCNc1nc(Nc2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)OC)n1
InChIInChI=1S/C31H39N9O4/c1-31(2,3)44-30(42)40-15-13-39(14-16-40)20-23-7-6-8-24(17-23)34-28-36-27(33-4)37-29(38-28)35-25(26(41)43-5)18-21-9-11-22(19-32)12-10-21/h6-12,17,25H,13-16,18,20H2,1-5H3,(H3,33,34,35,36,37,38)/t25-/m0/s1
InChIKeyFQDJKDSWCCSNMO-VWLOTQADSA-N
XLogP3.78
TPSA157.63 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[3-[[4-[[(2S)-3-(4-isocyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-[(1-methylimidazol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 161084674
methyl (2S)-2-[[4-(benzylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-3-(4-cyanophenyl)propanoate
CID 151391257
methyl (2S)-3-(4-cyanophenyl)-2-[[4-(2-methoxyethylamino)-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate
CID 152571709
2-methylpropan-2-yl 4-[[3-[[4-chloro-6-[[(2S)-1-(dimethylamino)-3-(4-isocyanophenyl)-1-oxopropan-2-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 162459818
2-(2-methoxyethoxy)ethyl (2S)-3-(4-cyanophenyl)-2-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methylamino]-6-[3-[[4-(2-oxo-1H-pyrazine-3-carbonyl)piperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]propanoate
CID 166691209
methyl (2S)-2-[[4-[3-[(4-acetylpiperazin-1-yl)methyl]anilino]-6-[(6-fluoro-3H-indol-2-yl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate
CID 161361306
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
methyl (2S)-2-[[4-[(6-fluoro-3H-indol-2-yl)methylamino]-6-[3-(piperazin-1-ylmethyl)anilino]-1,3,5-triazin-2-yl]amino]-3-(4-isocyanophenyl)propanoate
CID 159089016
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
tert-butyl 2-[3-[(4-methylpiperazin-1-yl)methyl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324719
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 150204247) is tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is CNc1nc(Nc2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)OC)n1.
What is the InChIKey of tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FQDJKDSWCCSNMO-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39N9O4/c1-31(2,3)44-30(42)40-15-13-39(14-16-40)20-23-7-6-8-24(17-23)34-28-36-27(33-4)37-29(38-28)35-25(26(41)43-5)18-21-9-11-22(19-32)12-10-21/h6-12,17,25H,13-16,18,20H2,1-5H3,(H3,33,34,35,36,37,38)/t25-/m0/s1.
What are the key properties of tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 601.71 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[4-[[(2S)-3-(4-cyanophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 150204247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).