tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate

C25H31ClFN5O4 — CID 91148907

IUPACtert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
SMILESCn1c(=O)c2c(cc(N3CCCC(NC(=O)OC(C)(C)C)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
InChIInChI=1S/C25H31ClFN5O4/c1-25(2,3)36-23(34)28-17-7-6-10-31(14-17)20-12-19-21(22(33)30(5)24(35)29(19)4)32(20)13-15-11-16(27)8-9-18(15)26/h8-9,11-12,17H,6-7,10,13-14H2,1-5H3,(H,28,34)
InChIKeyIIXJEJJAMPVNLC-UHFFFAOYSA-N
MW520.01 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate (PubChem CID 91148907) has the molecular formula C25H31ClFN5O4 and a molecular weight of 520.01 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
PubChem CID91148907
Molecular FormulaC25H31ClFN5O4
Molecular Weight520.01 g/mol
Exact Mass519.20
IUPAC Nametert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
SMILESCn1c(=O)c2c(cc(N3CCCC(NC(=O)OC(C)(C)C)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
InChIInChI=1S/C25H31ClFN5O4/c1-25(2,3)36-23(34)28-17-7-6-10-31(14-17)20-12-19-21(22(33)30(5)24(35)29(19)4)32(20)13-15-11-16(27)8-9-18(15)26/h8-9,11-12,17H,6-7,10,13-14H2,1-5H3,(H,28,34)
InChIKeyIIXJEJJAMPVNLC-UHFFFAOYSA-N
XLogP3.37
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)piperidin-3-yl]carbamate
CID 158213634
tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate
CID 58874218
tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 142901087
ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 143250949
3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate
CID 157053188
tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate
CID 58328539
tert-butyl N-[(3R)-1-[6-carbamoyl-3-[(2-chlorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 58874240
tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 58874391
4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
CID 146031238
tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate
CID 58874248
tert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
CID 89179023
tert-butyl N-[(3R)-1-[6-chloro-3-[(2-cyano-5-fluorophenyl)methyl]-1-methyl-2-oxo-7,7a-dihydropyrrolo[2,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 123609697

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate (CID 91148907) is tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate is Cn1c(=O)c2c(cc(N3CCCC(NC(=O)OC(C)(C)C)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O.
What is the InChIKey of tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?
The InChIKey is IIXJEJJAMPVNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O4/c1-25(2,3)36-23(34)28-17-7-6-10-31(14-17)20-12-19-21(22(33)30(5)24(35)29(19)4)32(20)13-15-11-16(27)8-9-18(15)26/h8-9,11-12,17H,6-7,10,13-14H2,1-5H3,(H,28,34).
What are the key properties of tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate has a molecular weight of 520.01 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 91148907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).