tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate

C38H52F2N6O7S — CID 170936216

IUPACtert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate
SMILESCOC(C=O)CCCCCn1c(=O)c(N2CCS(=O)(=O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncnc21
InChIInChI=1S/C38H52F2N6O7S/c1-26(27-10-9-11-29(22-27)38(39,40)28-13-16-45(17-14-28)36(49)53-37(2,3)4)43-33-31-23-32(44-18-20-54(50,51)21-19-44)35(48)46(34(31)42-25-41-33)15-8-6-7-12-30(24-47)52-5/h9-11,22-26,28,30H,6-8,12-21H2,1-5H3,(H,41,42,43)/t26-,30?/m1/s1
InChIKeyBSYPKWHKKVQCJI-FIQOPJFZSA-N
MW774.93 g/mol
LogP5.71
Rot. Bonds14

About tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate (PubChem CID 170936216) has the molecular formula C38H52F2N6O7S and a molecular weight of 774.93 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate
PubChem CID170936216
Molecular FormulaC38H52F2N6O7S
Molecular Weight774.93 g/mol
Exact Mass774.36
IUPAC Nametert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate
SMILESCOC(C=O)CCCCCn1c(=O)c(N2CCS(=O)(=O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncnc21
InChIInChI=1S/C38H52F2N6O7S/c1-26(27-10-9-11-29(22-27)38(39,40)28-13-16-45(17-14-28)36(49)53-37(2,3)4)43-33-31-23-32(44-18-20-54(50,51)21-19-44)35(48)46(34(31)42-25-41-33)15-8-6-7-12-30(24-47)52-5/h9-11,22-26,28,30H,6-8,12-21H2,1-5H3,(H,41,42,43)/t26-,30?/m1/s1
InChIKeyBSYPKWHKKVQCJI-FIQOPJFZSA-N
XLogP5.71
TPSA153.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.93
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
CID 169313834
4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308212
4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 170308166
7-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]ethylamino]-6-(4-methylsulfonylpiperazin-1-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]heptanal
CID 170309744
tert-butyl 4-[[3-[(1R)-1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-5-octoxy-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylate
CID 174192511
4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170309775
4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid
CID 170309641
tert-butyl 4-[difluoro-[2-fluoro-3-[(1R)-1-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylate
CID 169313932
[4-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxyquinazolin-2-yl]methanol
CID 167258861
4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid
CID 170308179
tert-butyl 4-[1-methyl-2-oxo-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175848492
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
CID 164918342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate (CID 170936216) is tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate is COC(C=O)CCCCCn1c(=O)c(N2CCS(=O)(=O)CC2)cc2c(N[C@H](C)c3cccc(C(F)(F)C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncnc21.
What is the InChIKey of tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate?
The InChIKey is BSYPKWHKKVQCJI-FIQOPJFZSA-N. The full InChI is InChI=1S/C38H52F2N6O7S/c1-26(27-10-9-11-29(22-27)38(39,40)28-13-16-45(17-14-28)36(49)53-37(2,3)4)43-33-31-23-32(44-18-20-54(50,51)21-19-44)35(48)46(34(31)42-25-41-33)15-8-6-7-12-30(24-47)52-5/h9-11,22-26,28,30H,6-8,12-21H2,1-5H3,(H,41,42,43)/t26-,30?/m1/s1.
What are the key properties of tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate has a molecular weight of 774.93 g/mol, XLogP of 5.71, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate is sourced from PubChem (CID 170936216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).