tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C30H40F2N4O4 — CID 166141652

IUPACtert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESC[C@@H]1CCCCCN1c1nc(OC[C@]2(COCc3ccccc3)CC2(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C30H40F2N4O4/c1-21-11-7-6-10-14-36(21)25-23-15-35(27(37)40-28(2,3)4)16-24(23)33-26(34-25)39-20-29(18-30(29,31)32)19-38-17-22-12-8-5-9-13-22/h5,8-9,12-13,21H,6-7,10-11,14-20H2,1-4H3/t21-,29-/m1/s1
InChIKeyMTOBBUKVJAVKPM-ONOMSOESSA-N
MW558.67 g/mol
LogP6.12
Rot. Bonds8

About tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 166141652) has the molecular formula C30H40F2N4O4 and a molecular weight of 558.67 g/mol. Its IUPAC name is tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID166141652
Molecular FormulaC30H40F2N4O4
Molecular Weight558.67 g/mol
Exact Mass558.30
IUPAC Nametert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESC[C@@H]1CCCCCN1c1nc(OC[C@]2(COCc3ccccc3)CC2(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C30H40F2N4O4/c1-21-11-7-6-10-14-36(21)25-23-15-35(27(37)40-28(2,3)4)16-24(23)33-26(34-25)39-20-29(18-30(29,31)32)19-38-17-22-12-8-5-9-13-22/h5,8-9,12-13,21H,6-7,10-11,14-20H2,1-4H3/t21-,29-/m1/s1
InChIKeyMTOBBUKVJAVKPM-ONOMSOESSA-N
XLogP6.12
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 166141652) is tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is C[C@@H]1CCCCCN1c1nc(OC[C@]2(COCc3ccccc3)CC2(F)F)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is MTOBBUKVJAVKPM-ONOMSOESSA-N. The full InChI is InChI=1S/C30H40F2N4O4/c1-21-11-7-6-10-14-36(21)25-23-15-35(27(37)40-28(2,3)4)16-24(23)33-26(34-25)39-20-29(18-30(29,31)32)19-38-17-22-12-8-5-9-13-22/h5,8-9,12-13,21H,6-7,10-11,14-20H2,1-4H3/t21-,29-/m1/s1.
What are the key properties of tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 558.67 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R)-2,2-difluoro-1-(phenylmethoxymethyl)cyclopropyl]methoxy]-4-[(2R)-2-methylazepan-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166141652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).