tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate

C30H39ClFN5O6 — CID 58103607

IUPACtert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCn1c(=O)c2c(c(C(=O)OC(C)(C)C)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
InChIInChI=1S/C30H39ClFN5O6/c1-29(2,3)42-26(39)21-22-23(25(38)35(8)28(41)34(22)7)37(15-17-14-18(32)11-12-20(17)31)24(21)36-13-9-10-19(16-36)33-27(40)43-30(4,5)6/h11-12,14,19H,9-10,13,15-16H2,1-8H3,(H,33,40)/t19-/m1/s1
InChIKeyCMFJXFUZULSMQZ-LJQANCHMSA-N
MW620.12 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate

tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 58103607) has the molecular formula C30H39ClFN5O6 and a molecular weight of 620.12 g/mol. Its IUPAC name is tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID58103607
Molecular FormulaC30H39ClFN5O6
Molecular Weight620.12 g/mol
Exact Mass619.26
IUPAC Nametert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCn1c(=O)c2c(c(C(=O)OC(C)(C)C)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O
InChIInChI=1S/C30H39ClFN5O6/c1-29(2,3)42-26(39)21-22-23(25(38)35(8)28(41)34(22)7)37(15-17-14-18(32)11-12-20(17)31)24(21)36-13-9-10-19(16-36)33-27(40)43-30(4,5)6/h11-12,14,19H,9-10,13,15-16H2,1-8H3,(H,33,40)/t19-/m1/s1
InChIKeyCMFJXFUZULSMQZ-LJQANCHMSA-N
XLogP4.33
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.12
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 58103607) is tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate is Cn1c(=O)c2c(c(C(=O)OC(C)(C)C)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2cc(F)ccc2Cl)n(C)c1=O.
What is the InChIKey of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is CMFJXFUZULSMQZ-LJQANCHMSA-N. The full InChI is InChI=1S/C30H39ClFN5O6/c1-29(2,3)42-26(39)21-22-23(25(38)35(8)28(41)34(22)7)37(15-17-14-18(32)11-12-20(17)31)24(21)36-13-9-10-19(16-36)33-27(40)43-30(4,5)6/h11-12,14,19H,9-10,13,15-16H2,1-8H3,(H,33,40)/t19-/m1/s1.
What are the key properties of tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 620.12 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 58103607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).