6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid

C64H82ClN13O10S — CID 167457540

IUPAC6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCCCCNC(=S)Nc3cc(CN4CCOCCOCCN(Cc5cccc(C(=O)O)n5)CCOCCOCC4)nc(C(=O)O)c3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C64H82ClN13O10S/c1-2-58(79)78-26-25-77(43-50(78)18-20-66)60-52-19-24-76(57-17-8-12-46-11-7-15-53(65)59(46)57)44-56(52)71-63(72-60)88-45-51-14-10-23-75(51)22-6-4-3-5-21-67-64(89)70-48-39-49(69-55(40-48)62(82)83)42-74-29-33-86-37-35-84-31-27-73(28-32-85-36-38-87-34-30-74)41-47-13-9-16-54(68-47)61(80)81/h2,7-9,11-13,15-17,39-40,50-51H,1,3-6,10,14,18-19,21-38,41-45H2,(H,80,81)(H,82,83)(H2,67,69,70,89)/t50-,51-/m0/s1
InChIKeyUJXSMUDZYQRQQA-TZTPEXNXSA-N
MW1260.96 g/mol
LogP6.92
Rot. Bonds21

About 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid

6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid (PubChem CID 167457540) has the molecular formula C64H82ClN13O10S and a molecular weight of 1260.96 g/mol. Its IUPAC name is 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid
PubChem CID167457540
Molecular FormulaC64H82ClN13O10S
Molecular Weight1260.96 g/mol
Exact Mass1259.57
IUPAC Name6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCCCCNC(=S)Nc3cc(CN4CCOCCOCCN(Cc5cccc(C(=O)O)n5)CCOCCOCC4)nc(C(=O)O)c3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C64H82ClN13O10S/c1-2-58(79)78-26-25-77(43-50(78)18-20-66)60-52-19-24-76(57-17-8-12-46-11-7-15-53(65)59(46)57)44-56(52)71-63(72-60)88-45-51-14-10-23-75(51)22-6-4-3-5-21-67-64(89)70-48-39-49(69-55(40-48)62(82)83)42-74-29-33-86-37-35-84-31-27-73(28-32-85-36-38-87-34-30-74)41-47-13-9-16-54(68-47)61(80)81/h2,7-9,11-13,15-17,39-40,50-51H,1,3-6,10,14,18-19,21-38,41-45H2,(H,80,81)(H,82,83)(H2,67,69,70,89)/t50-,51-/m0/s1
InChIKeyUJXSMUDZYQRQQA-TZTPEXNXSA-N
XLogP6.92
TPSA256.67 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.96
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide
CID 167457701
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-[4-(2-iodophenyl)butyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167457834
2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-pent-4-ynylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 172875272
8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
CID 146517152
2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326259
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326358
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(1,2,4-triazol-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 156555014
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-(methylamino)azetidin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164519870
2-[(2S)-4-[7-(3,4-dihydro-1H-isochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 157023387
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-5-(3-fluoroazetidin-1-yl)pent-2-enoyl]piperazin-2-yl]acetonitrile
CID 163512644
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-methyl-1,2,4-triazol-1-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 156554962
tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 170425895

Frequently Asked Questions

What is the IUPAC name of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid (CID 167457540) is 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCCCCNC(=S)Nc3cc(CN4CCOCCOCCN(Cc5cccc(C(=O)O)n5)CCOCCOCC4)nc(C(=O)O)c3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid?
The InChIKey is UJXSMUDZYQRQQA-TZTPEXNXSA-N. The full InChI is InChI=1S/C64H82ClN13O10S/c1-2-58(79)78-26-25-77(43-50(78)18-20-66)60-52-19-24-76(57-17-8-12-46-11-7-15-53(65)59(46)57)44-56(52)71-63(72-60)88-45-51-14-10-23-75(51)22-6-4-3-5-21-67-64(89)70-48-39-49(69-55(40-48)62(82)83)42-74-29-33-86-37-35-84-31-27-73(28-32-85-36-38-87-34-30-74)41-47-13-9-16-54(68-47)61(80)81/h2,7-9,11-13,15-17,39-40,50-51H,1,3-6,10,14,18-19,21-38,41-45H2,(H,80,81)(H,82,83)(H2,67,69,70,89)/t50-,51-/m0/s1.
What are the key properties of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid?
6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid has a molecular weight of 1260.96 g/mol, XLogP of 6.92, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-[6-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]hexylcarbamothioylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 167457540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).