tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C58H66Cl3FN12O7 — CID 146254437

IUPACtert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)[C@H](CCC(C)c3nccc(C)c3-n3c(=O)nc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)c4cc(Cl)c(Cl)nc43)C2)c2cc(Cl)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C58H66Cl3FN12O7/c1-30(2)43-46(32(4)18-20-63-43)73-51-36(26-38(59)45(65-51)42-40(62)14-13-15-41(42)75)50(68-53(73)76)70-23-25-72(56(79)81-58(10,11)12)35(29-70)17-16-31(3)44-47(33(5)19-21-64-44)74-52-37(27-39(60)48(61)66-52)49(67-54(74)77)69-22-24-71(34(6)28-69)55(78)80-57(7,8)9/h13-15,18-21,26-27,30-31,34-35,75H,16-17,22-25,28-29H2,1-12H3/t31?,34-,35-/m1/s1
InChIKeyKUGAOKHCPPJQST-AARGBPIESA-N
MW1168.60 g/mol
LogP11.33
Rot. Bonds10

About tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 146254437) has the molecular formula C58H66Cl3FN12O7 and a molecular weight of 1168.60 g/mol. Its IUPAC name is tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID146254437
Molecular FormulaC58H66Cl3FN12O7
Molecular Weight1168.60 g/mol
Exact Mass1166.42
IUPAC Nametert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)[C@H](CCC(C)c3nccc(C)c3-n3c(=O)nc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)c4cc(Cl)c(Cl)nc43)C2)c2cc(Cl)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C58H66Cl3FN12O7/c1-30(2)43-46(32(4)18-20-63-43)73-51-36(26-38(59)45(65-51)42-40(62)14-13-15-41(42)75)50(68-53(73)76)70-23-25-72(56(79)81-58(10,11)12)35(29-70)17-16-31(3)44-47(33(5)19-21-64-44)74-52-37(27-39(60)48(61)66-52)49(67-54(74)77)69-22-24-71(34(6)28-69)55(78)80-57(7,8)9/h13-15,18-21,26-27,30-31,34-35,75H,16-17,22-25,28-29H2,1-12H3/t31?,34-,35-/m1/s1
InChIKeyKUGAOKHCPPJQST-AARGBPIESA-N
XLogP11.33
TPSA207.13 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.60
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 146254437) is tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)[C@H](CCC(C)c3nccc(C)c3-n3c(=O)nc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)c4cc(Cl)c(Cl)nc43)C2)c2cc(Cl)c(-c3c(O)cccc3F)nc21.
What is the InChIKey of tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KUGAOKHCPPJQST-AARGBPIESA-N. The full InChI is InChI=1S/C58H66Cl3FN12O7/c1-30(2)43-46(32(4)18-20-63-43)73-51-36(26-38(59)45(65-51)42-40(62)14-13-15-41(42)75)50(68-53(73)76)70-23-25-72(56(79)81-58(10,11)12)35(29-70)17-16-31(3)44-47(33(5)19-21-64-44)74-52-37(27-39(60)48(61)66-52)49(67-54(74)77)69-22-24-71(34(6)28-69)55(78)80-57(7,8)9/h13-15,18-21,26-27,30-31,34-35,75H,16-17,22-25,28-29H2,1-12H3/t31?,34-,35-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 1168.60 g/mol, XLogP of 11.33, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[6,7-dichloro-1-[2-[4-[(2R)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butan-2-yl]-4-methyl-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146254437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).