methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C36H36FN5O6 — CID 143273293

About methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate

methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 143273293) has the molecular formula C36H36FN5O6 and a molecular weight of 653.71 g/mol. Its IUPAC name is methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 143273293
• Molecular Formula: C36H36FN5O6
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.26
• IUPAC Name: methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)CCC2Nc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(O)OC)ccc32)n1
• InChI: InChI=1S/C36H36FN5O6/c1-19-14-20(4-11-27(19)37)18-38-32(43)30-17-31(33(44)39-28-12-7-21-15-23(34(45)47-2)5-9-25(21)28)42-36(41-30)40-29-13-8-22-16-24(35(46)48-3)6-10-26(22)29/h4-6,9-11,14-17,28-29,34,45H,7-8,12-13,18H2,1-3H3,(H,38,43)(H,39,44)(H,40,41,42)/t28-,29?,34?/m0/s1
• InChIKey: NWGHSKGUUVYFSN-VJVUOHSHSA-N
• XLogP: 4.79
• TPSA: 151.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 143273293) is methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CCC2Nc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(O)OC)ccc32)n1.

What is the InChIKey of methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is NWGHSKGUUVYFSN-VJVUOHSHSA-N. The full InChI is InChI=1S/C36H36FN5O6/c1-19-14-20(4-11-27(19)37)18-38-32(43)30-17-31(33(44)39-28-12-7-21-15-23(34(45)47-2)5-9-25(21)28)42-36(41-30)40-29-13-8-22-16-24(35(46)48-3)6-10-26(22)29/h4-6,9-11,14-17,28-29,34,45H,7-8,12-13,18H2,1-3H3,(H,38,43)(H,39,44)(H,40,41,42)/t28-,29?,34?/m0/s1.

What are the key properties of methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate?

methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 653.71 g/mol, XLogP of 4.79, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-[hydroxy(methoxy)methyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 143273293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).