1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one

C29H30ClFN6O3S — CID 167104787

IUPAC1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
SMILES[H]/N=C1/c2c(Nc3c(C)ccnc3C(C)O)nc(-c3c(O)cccc3F)c(Cl)c2SCC2CN(C(=O)C=C)C(C)CN12
InChIInChI=1S/C29H30ClFN6O3S/c1-5-20(40)36-12-17-13-41-27-22(28(32)37(17)11-15(36)3)29(34-24-14(2)9-10-33-25(24)16(4)38)35-26(23(27)30)21-18(31)7-6-8-19(21)39/h5-10,15-17,32,38-39H,1,11-13H2,2-4H3,(H,34,35)/b32-28-
InChIKeyIOIQLSANWSHSLZ-BLCKFSMSSA-N
MW597.12 g/mol
LogP5.27
Rot. Bonds5

About 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one

1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one (PubChem CID 167104787) has the molecular formula C29H30ClFN6O3S and a molecular weight of 597.12 g/mol. Its IUPAC name is 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
PubChem CID167104787
Molecular FormulaC29H30ClFN6O3S
Molecular Weight597.12 g/mol
Exact Mass596.18
IUPAC Name1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
SMILES[H]/N=C1/c2c(Nc3c(C)ccnc3C(C)O)nc(-c3c(O)cccc3F)c(Cl)c2SCC2CN(C(=O)C=C)C(C)CN12
InChIInChI=1S/C29H30ClFN6O3S/c1-5-20(40)36-12-17-13-41-27-22(28(32)37(17)11-15(36)3)29(34-24-14(2)9-10-33-25(24)16(4)38)35-26(23(27)30)21-18(31)7-6-8-19(21)39/h5-10,15-17,32,38-39H,1,11-13H2,2-4H3,(H,34,35)/b32-28-
InChIKeyIOIQLSANWSHSLZ-BLCKFSMSSA-N
XLogP5.27
TPSA125.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.12
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[9-chloro-7-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-8-(5-methyl-1H-indazol-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one
CID 167104820
1-[8-(3-amino-2-methanimidoyl-6-methylphenyl)-7-chloro-9-fluoro-10-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-11-imino-1-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzothiazepin-3-yl]prop-2-en-1-one
CID 167105044
11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 165159199
11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 165159878
12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;12-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167693474
(4R,7S)-17-chloro-16-(2-fluoro-6-hydroxyphenyl)-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-(trideuteriomethyl)-2,5,10,13,15-pentazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraene-9,12-dione
CID 167409751
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820358
16-chloro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-methylsulfonyl-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
CID 166056073
4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
CID 166055760
12-(2-chloro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
CID 165159777
14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one;14-chloro-13-(2,3-difluoro-6-hydroxyphenyl)-12-fluoro-4-methyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one;13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-4-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 167640037
12,14-difluoro-13-(2-fluoro-6-hydroxyphenyl)-4,10-dimethyl-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
CID 165158755

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one (CID 167104787) is 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one is [H]/N=C1/c2c(Nc3c(C)ccnc3C(C)O)nc(-c3c(O)cccc3F)c(Cl)c2SCC2CN(C(=O)C=C)C(C)CN12.
What is the InChIKey of 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
The InChIKey is IOIQLSANWSHSLZ-BLCKFSMSSA-N. The full InChI is InChI=1S/C29H30ClFN6O3S/c1-5-20(40)36-12-17-13-41-27-22(28(32)37(17)11-15(36)3)29(34-24-14(2)9-10-33-25(24)16(4)38)35-26(23(27)30)21-18(31)7-6-8-19(21)39/h5-10,15-17,32,38-39H,1,11-13H2,2-4H3,(H,34,35)/b32-28-.
What are the key properties of 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one has a molecular weight of 597.12 g/mol, XLogP of 5.27, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[[2-(1-hydroxyethyl)-4-methyl-3-pyridinyl]amino]-2-imino-14-methyl-9-thia-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one is sourced from PubChem (CID 167104787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).