tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate

C36H52N8O5 — CID 58102526

IUPACtert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
SMILESCOc1ccc(Nc2nccc(-c3ccc(N(C)CCN(C)C(=O)OC(C)(C)C)nc3)n2)cc1CN1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H52N8O5/c1-35(2,3)48-32(45)25-44-20-18-43(19-21-44)24-27-22-28(11-12-30(27)47-9)39-33-37-15-14-29(40-33)26-10-13-31(38-23-26)41(7)16-17-42(8)34(46)49-36(4,5)6/h10-15,22-23H,16-21,24-25H2,1-9H3,(H,37,39,40)
InChIKeyDOYAMNWCSXLSLT-UHFFFAOYSA-N
MW676.86 g/mol
LogP5.05
Rot. Bonds12

About tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate (PubChem CID 58102526) has the molecular formula C36H52N8O5 and a molecular weight of 676.86 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
PubChem CID58102526
Molecular FormulaC36H52N8O5
Molecular Weight676.86 g/mol
Exact Mass676.41
IUPAC Nametert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate
SMILESCOc1ccc(Nc2nccc(-c3ccc(N(C)CCN(C)C(=O)OC(C)(C)C)nc3)n2)cc1CN1CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H52N8O5/c1-35(2,3)48-32(45)25-44-20-18-43(19-21-44)24-27-22-28(11-12-30(27)47-9)39-33-37-15-14-29(40-33)26-10-13-31(38-23-26)41(7)16-17-42(8)34(46)49-36(4,5)6/h10-15,22-23H,16-21,24-25H2,1-9H3,(H,37,39,40)
InChIKeyDOYAMNWCSXLSLT-UHFFFAOYSA-N
XLogP5.05
TPSA125.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

2,6-dimethylphenyl N-(4-methoxyphenyl)-N-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)carbamate
CID 11844350
N-(2,6-difluorophenyl)-4-(2-methyl-4-(6-morpholinopyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)piperidine-1-carboxamide
CID 11365185
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 11597901
Cyclopentyl(4-(2-methyl-4-(6-morpholinopyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)piperidin-1-yl)methanone
CID 11752667
(16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739710
(16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739867
(16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739870
(16E)-3-methyl-11-(2-pyrrolidin-1-ylethoxy)-14,20-dioxa-5,7,22,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 25154436
1-(4-(4-(6-(Dimethylamino)pyrido[3,4-d]pyrimidin-4-ylamino)-2-methylphenoxy)piperidin-1-yl)-3,3-dimethylbutan-1-one
CID 44426278
3,3-Dimethyl-1-(4-(2-methyl-4-(6-morpholinopyrido[3,4-d]pyrimidin-4-ylamino)phenoxy)piperidin-1-yl)butan-1-one
CID 44426279
1-(3-Methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-3-phenylurea
CID 44581528
1-(4-Methylpiperidin-1-yl)-2-[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenoxy]ethanone
CID 44325152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate (CID 58102526) is tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate is COc1ccc(Nc2nccc(-c3ccc(N(C)CCN(C)C(=O)OC(C)(C)C)nc3)n2)cc1CN1CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
The InChIKey is DOYAMNWCSXLSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N8O5/c1-35(2,3)48-32(45)25-44-20-18-43(19-21-44)24-27-22-28(11-12-30(27)47-9)39-33-37-15-14-29(40-33)26-10-13-31(38-23-26)41(7)16-17-42(8)34(46)49-36(4,5)6/h10-15,22-23H,16-21,24-25H2,1-9H3,(H,37,39,40).
What are the key properties of tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate?
tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate has a molecular weight of 676.86 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-methoxy-5-[[4-[6-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 58102526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).