tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate

C31H39N7O4 — CID 91203140

IUPACtert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate
SMILESCOc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@@H]2OCCN(C(=O)OC(C)(C)C)C2C(C)(C)C)cc1
InChIInChI=1S/C31H39N7O4/c1-30(2,3)28-25(41-13-12-38(28)29(39)42-31(4,5)6)18-34-24-14-26(37-27-19-33-21(15-32)16-35-27)36-17-23(24)20-8-10-22(40-7)11-9-20/h8-11,14,16-17,19,25,28H,12-13,18H2,1-7H3,(H2,34,35,36,37)/t25-,28?/m0/s1
InChIKeyQMTDYFVDKBLVSQ-ALLRNTDFSA-N
MW573.70 g/mol
LogP5.62
Rot. Bonds7

About tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate

tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate (PubChem CID 91203140) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate
PubChem CID91203140
Molecular FormulaC31H39N7O4
Molecular Weight573.70 g/mol
Exact Mass573.31
IUPAC Nametert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate
SMILESCOc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@@H]2OCCN(C(=O)OC(C)(C)C)C2C(C)(C)C)cc1
InChIInChI=1S/C31H39N7O4/c1-30(2,3)28-25(41-13-12-38(28)29(39)42-31(4,5)6)18-34-24-14-26(37-27-19-33-21(15-32)16-35-27)36-17-23(24)20-8-10-22(40-7)11-9-20/h8-11,14,16-17,19,25,28H,12-13,18H2,1-7H3,(H2,34,35,36,37)/t25-,28?/m0/s1
InChIKeyQMTDYFVDKBLVSQ-ALLRNTDFSA-N
XLogP5.62
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 143784518
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]pyridine-3-carboxylate
CID 59613326
tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 59613544
5-[[4-(cyclohexylmethylamino)-5-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 147488652
tert-butyl 2-[[[6-[(5-cyanopyrazin-2-yl)amino]-3-(trifluoromethyl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 155594867
ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 143784516
tert-butyl (2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]morpholine-4-carboxylate
CID 156693662
tert-butyl 2-[[[6-[(6-cyano-3-pyridinyl)amino]-3-(1-methylpyrazol-4-yl)pyridazin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 164599229
ethane;5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 143784500
methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2S)-morpholin-2-yl]methylamino]pyridine-3-carboxylate
CID 86338719
tert-butyl 3-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(3-ethoxycarbonylpyrrol-1-yl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 71022175
tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59613336

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate (CID 91203140) is tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate is COc1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@@H]2OCCN(C(=O)OC(C)(C)C)C2C(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is QMTDYFVDKBLVSQ-ALLRNTDFSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-30(2,3)28-25(41-13-12-38(28)29(39)42-31(4,5)6)18-34-24-14-26(37-27-19-33-21(15-32)16-35-27)36-17-23(24)20-8-10-22(40-7)11-9-20/h8-11,14,16-17,19,25,28H,12-13,18H2,1-7H3,(H2,34,35,36,37)/t25-,28?/m0/s1.
What are the key properties of tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate?
tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 573.70 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-tert-butyl-2-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methoxyphenyl)-4-pyridinyl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 91203140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).