methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate

C24H32ClN5O5S — CID 166465374

IUPACmethyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate
SMILESCOC(=O)c1cccc(Sc2c(N)nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)n(C)c2=O)c1Cl
InChIInChI=1S/C24H32ClN5O5S/c1-23(2,3)35-22(33)28-24(4)10-12-30(13-11-24)21-27-18(26)17(19(31)29(21)5)36-15-9-7-8-14(16(15)25)20(32)34-6/h7-9H,10-13,26H2,1-6H3,(H,28,33)
InChIKeyZFPQDSCMPRSFPS-UHFFFAOYSA-N
MW538.07 g/mol
LogP3.84
Rot. Bonds5

About methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate

methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate (PubChem CID 166465374) has the molecular formula C24H32ClN5O5S and a molecular weight of 538.07 g/mol. Its IUPAC name is methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate
PubChem CID166465374
Molecular FormulaC24H32ClN5O5S
Molecular Weight538.07 g/mol
Exact Mass537.18
IUPAC Namemethyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate
SMILESCOC(=O)c1cccc(Sc2c(N)nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)n(C)c2=O)c1Cl
InChIInChI=1S/C24H32ClN5O5S/c1-23(2,3)35-22(33)28-24(4)10-12-30(13-11-24)21-27-18(26)17(19(31)29(21)5)36-15-9-7-8-14(16(15)25)20(32)34-6/h7-9H,10-13,26H2,1-6H3,(H,28,33)
InChIKeyZFPQDSCMPRSFPS-UHFFFAOYSA-N
XLogP3.84
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.07
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-chloro-3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylbenzoate
CID 166465061
methyl 3-[3-amino-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazin-2-yl]sulfanyl-2-chlorobenzoate
CID 170088052
tert-butyl N-[1-[4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]piperazin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamate
CID 175603039
methyl 6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-5-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-2-carboxylate
CID 135240548
tert-butyl (2R)-4-[4-amino-5-(2,3-dichlorophenyl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-formylpiperazine-1-carboxylate
CID 166465347
6-amino-5-(2,3-dichlorophenyl)sulfanyl-3-methyl-2-piperazin-1-ylpyrimidin-4-one
CID 166465088
6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 155002575
6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 135230949
6-amino-2-[4-(2-aminoethyl)piperazin-1-yl]-5-(2,3-dichlorophenyl)sulfanyl-3-methylpyrimidin-4-one
CID 166465184
tert-butyl N-[1-(3-iodo-5-methyl-4-oxo-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-methylpiperidin-4-yl]carbamate
CID 156525174
methyl 6-(2,3-dichlorophenyl)sulfanyl-5-[(4-methoxyphenyl)methoxy]-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
CID 138735087
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2-chloro-3-methylphenyl)sulfanyl-3-methylpyrimidin-4-one
CID 159098812

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate?
The IUPAC name of methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate (CID 166465374) is methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate.
What is the SMILES notation for methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate?
The canonical SMILES for methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate is COC(=O)c1cccc(Sc2c(N)nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)n(C)c2=O)c1Cl.
What is the InChIKey of methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate?
The InChIKey is ZFPQDSCMPRSFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O5S/c1-23(2,3)35-22(33)28-24(4)10-12-30(13-11-24)21-27-18(26)17(19(31)29(21)5)36-15-9-7-8-14(16(15)25)20(32)34-6/h7-9H,10-13,26H2,1-6H3,(H,28,33).
What are the key properties of methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate?
methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate has a molecular weight of 538.07 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-1-methyl-2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-5-yl]sulfanyl-2-chlorobenzoate is sourced from PubChem (CID 166465374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).