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

C24H30N6O4 — CID 46912384

IUPACethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)cc3)nc(N3CCOC[C@@H]3C)c2C1
InChIInChI=1S/C24H30N6O4/c1-3-34-24(32)29-12-19-20(13-29)27-21(28-22(19)30-10-11-33-14-15(30)2)16-4-6-17(7-5-16)25-23(31)26-18-8-9-18/h4-7,15,18H,3,8-14H2,1-2H3,(H2,25,26,31)/t15-/m0/s1
InChIKeyYBENAUBFAHYDHO-HNNXBMFYSA-N
MW466.54 g/mol
LogP3.12
Rot. Bonds5

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

ethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 46912384) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is ethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID46912384
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Nameethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)cc3)nc(N3CCOC[C@@H]3C)c2C1
InChIInChI=1S/C24H30N6O4/c1-3-34-24(32)29-12-19-20(13-29)27-21(28-22(19)30-10-11-33-14-15(30)2)16-4-6-17(7-5-16)25-23(31)26-18-8-9-18/h4-7,15,18H,3,8-14H2,1-2H3,(H2,25,26,31)/t15-/m0/s1
InChIKeyYBENAUBFAHYDHO-HNNXBMFYSA-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 ≤ 500466.54
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-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 46912384) is ethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)cc3)nc(N3CCOC[C@@H]3C)c2C1.
What is the InChIKey of ethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is YBENAUBFAHYDHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-3-34-24(32)29-12-19-20(13-29)27-21(28-22(19)30-10-11-33-14-15(30)2)16-4-6-17(7-5-16)25-23(31)26-18-8-9-18/h4-7,15,18H,3,8-14H2,1-2H3,(H2,25,26,31)/t15-/m0/s1.
What are the key properties of ethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-[4-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 466.54 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-(cyclopropylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46912384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).