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

C22H27FN6O4 — CID 66678967

IUPACmethyl 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)OC)C3)c(F)c1
InChIInChI=1S/C22H27FN6O4/c1-4-24-21(30)25-14-5-6-15(17(23)9-14)19-26-18-11-28(22(31)32-3)10-16(18)20(27-19)29-7-8-33-12-13(29)2/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H2,24,25,30)/t13-/m0/s1
InChIKeyFYNCIEJBUXFORM-ZDUSSCGKSA-N
MW458.49 g/mol
LogP2.73
Rot. Bonds4

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

methyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 66678967) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is methyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID66678967
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Namemethyl 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)OC)C3)c(F)c1
InChIInChI=1S/C22H27FN6O4/c1-4-24-21(30)25-14-5-6-15(17(23)9-14)19-26-18-11-28(22(31)32-3)10-16(18)20(27-19)29-7-8-33-12-13(29)2/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H2,24,25,30)/t13-/m0/s1
InChIKeyFYNCIEJBUXFORM-ZDUSSCGKSA-N
XLogP2.73
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 66678967) is methyl 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 methyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 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)OC)C3)c(F)c1.
What is the InChIKey of methyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is FYNCIEJBUXFORM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-4-24-21(30)25-14-5-6-15(17(23)9-14)19-26-18-11-28(22(31)32-3)10-16(18)20(27-19)29-7-8-33-12-13(29)2/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H2,24,25,30)/t13-/m0/s1.
What are the key properties of methyl 2-[4-(ethylcarbamoylamino)-2-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
methyl 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 458.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 66678967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).