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

C23H29FN6O4 — CID 66679040

IUPACethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OCC)C3)c(F)c1
InChIInChI=1S/C23H29FN6O4/c1-4-25-22(31)26-15-6-7-16(18(24)10-15)20-27-19-12-29(23(32)34-5-2)11-17(19)21(28-20)30-8-9-33-13-14(30)3/h6-7,10,14H,4-5,8-9,11-13H2,1-3H3,(H2,25,26,31)/t14-/m0/s1
InChIKeyNOIIIXNBFVQCRI-AWEZNQCLSA-N
MW472.52 g/mol
LogP3.12
Rot. Bonds5

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

ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 66679040) has the molecular formula C23H29FN6O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID66679040
Molecular FormulaC23H29FN6O4
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Nameethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OCC)C3)c(F)c1
InChIInChI=1S/C23H29FN6O4/c1-4-25-22(31)26-15-6-7-16(18(24)10-15)20-27-19-12-29(23(32)34-5-2)11-17(19)21(28-20)30-8-9-33-13-14(30)3/h6-7,10,14H,4-5,8-9,11-13H2,1-3H3,(H2,25,26,31)/t14-/m0/s1
InChIKeyNOIIIXNBFVQCRI-AWEZNQCLSA-N
XLogP3.12
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 66679040) is ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-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-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(=O)OCC)C3)c(F)c1.
What is the InChIKey of ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is NOIIIXNBFVQCRI-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29FN6O4/c1-4-25-22(31)26-15-6-7-16(18(24)10-15)20-27-19-12-29(23(32)34-5-2)11-17(19)21(28-20)30-8-9-33-13-14(30)3/h6-7,10,14H,4-5,8-9,11-13H2,1-3H3,(H2,25,26,31)/t14-/m0/s1.
What are the key properties of ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 3.12, 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-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66679040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).