ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C23H28F2N6O4 — CID 66679047

IUPACethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)Nc1cc(F)c(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OCC)C3)cc1F
InChIInChI=1S/C23H28F2N6O4/c1-4-26-22(32)28-18-9-16(24)14(8-17(18)25)20-27-19-11-30(23(33)35-5-2)10-15(19)21(29-20)31-6-7-34-12-13(31)3/h8-9,13H,4-7,10-12H2,1-3H3,(H2,26,28,32)/t13-/m0/s1
InChIKeyJOYLZIAQQVCBKM-ZDUSSCGKSA-N
MW490.51 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 66679047) has the molecular formula C23H28F2N6O4 and a molecular weight of 490.51 g/mol. Its IUPAC name is ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID66679047
Molecular FormulaC23H28F2N6O4
Molecular Weight490.51 g/mol
Exact Mass490.21
IUPAC Nameethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)Nc1cc(F)c(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OCC)C3)cc1F
InChIInChI=1S/C23H28F2N6O4/c1-4-26-22(32)28-18-9-16(24)14(8-17(18)25)20-27-19-11-30(23(33)35-5-2)10-15(19)21(29-20)31-6-7-34-12-13(31)3/h8-9,13H,4-7,10-12H2,1-3H3,(H2,26,28,32)/t13-/m0/s1
InChIKeyJOYLZIAQQVCBKM-ZDUSSCGKSA-N
XLogP3.26
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-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 ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 66679047) is ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCNC(=O)Nc1cc(F)c(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OCC)C3)cc1F.
What is the InChIKey of ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is JOYLZIAQQVCBKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H28F2N6O4/c1-4-26-22(32)28-18-9-16(24)14(8-17(18)25)20-27-19-11-30(23(33)35-5-2)10-15(19)21(29-20)31-6-7-34-12-13(31)3/h8-9,13H,4-7,10-12H2,1-3H3,(H2,26,28,32)/t13-/m0/s1.
What are the key properties of ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 490.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(ethylcarbamoylamino)-2,5-difluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66679047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).