tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C35H43FN4O5 — CID 69265764

IUPACtert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)OC(C)(C)C)C3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)ncn2)ccc1F
InChIInChI=1S/C35H43FN4O5/c1-21-15-23(9-13-28(21)36)17-37-32(42)29-16-24(38-20-39-29)18-40(19-31(41)44-34(3,4)5)30-14-12-25-22(2)26(10-11-27(25)30)33(43)45-35(6,7)8/h9-11,13,15-16,20,30H,12,14,17-19H2,1-8H3,(H,37,42)
InChIKeyCSZOAGMZLSZGTE-UHFFFAOYSA-N
MW618.75 g/mol
LogP5.95
Rot. Bonds9

About tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 69265764) has the molecular formula C35H43FN4O5 and a molecular weight of 618.75 g/mol. Its IUPAC name is tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID69265764
Molecular FormulaC35H43FN4O5
Molecular Weight618.75 g/mol
Exact Mass618.32
IUPAC Nametert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1cc(CNC(=O)c2cc(CN(CC(=O)OC(C)(C)C)C3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)ncn2)ccc1F
InChIInChI=1S/C35H43FN4O5/c1-21-15-23(9-13-28(21)36)17-37-32(42)29-16-24(38-20-39-29)18-40(19-31(41)44-34(3,4)5)30-14-12-25-22(2)26(10-11-27(25)30)33(43)45-35(6,7)8/h9-11,13,15-16,20,30H,12,14,17-19H2,1-8H3,(H,37,42)
InChIKeyCSZOAGMZLSZGTE-UHFFFAOYSA-N
XLogP5.95
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 71123282
4-N-[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686072
tert-butyl 1-[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidin-4-yl]methylamino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 68874934
tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 140504355
lithium [6-[[(5-carboxy-2,3-dihydro-1H-inden-1-yl)-(carboxymethyl)amino]methyl]pyrimidine-4-carbonyl]-[(4-fluoro-3-methylphenyl)methyl]azanide
CID 143601878
(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686765
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
CID 70306975
tert-butyl 4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoate
CID 149029699
tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461390
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 158592982
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 69265764) is tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1cc(CNC(=O)c2cc(CN(CC(=O)OC(C)(C)C)C3CCc4c3ccc(C(=O)OC(C)(C)C)c4C)ncn2)ccc1F.
What is the InChIKey of tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is CSZOAGMZLSZGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN4O5/c1-21-15-23(9-13-28(21)36)17-37-32(42)29-16-24(38-20-39-29)18-40(19-31(41)44-34(3,4)5)30-14-12-25-22(2)26(10-11-27(25)30)33(43)45-35(6,7)8/h9-11,13,15-16,20,30H,12,14,17-19H2,1-8H3,(H,37,42).
What are the key properties of tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 618.75 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 69265764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).