2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

C18H19F2N5O3 — CID 66687573

IUPAC2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCC1COCCN1c1nc(-c2c(F)cc(N)cc2F)nc2c1CN(C(=O)O)C2
InChIInChI=1S/C18H19F2N5O3/c1-9-8-28-3-2-25(9)17-11-6-24(18(26)27)7-14(11)22-16(23-17)15-12(19)4-10(21)5-13(15)20/h4-5,9H,2-3,6-8,21H2,1H3,(H,26,27)
InChIKeyUMLWZHALIPTTHC-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.22
Rot. Bonds2

About 2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid

2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (PubChem CID 66687573) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
PubChem CID66687573
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
SMILESCC1COCCN1c1nc(-c2c(F)cc(N)cc2F)nc2c1CN(C(=O)O)C2
InChIInChI=1S/C18H19F2N5O3/c1-9-8-28-3-2-25(9)17-11-6-24(18(26)27)7-14(11)22-16(23-17)15-12(19)4-10(21)5-13(15)20/h4-5,9H,2-3,6-8,21H2,1H3,(H,26,27)
InChIKeyUMLWZHALIPTTHC-UHFFFAOYSA-N
XLogP2.22
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 87107658
tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679191
ethyl 2-(5-aminopyrazin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 91326513
2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66686909
ethyl 2-[4-(cyclopropylcarbamoylamino)-2-fluorophenyl]-4-[(3R)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679248
ethyl 2-[4-(2-fluoroethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 86663162
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 75252048
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 46913172
1-(2-hydroxyethyl)-3-[4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912976
1-cyclopropyl-3-[3-fluoro-4-[6-formyl-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 87107835
2-[4-(cyclopropylcarbamoylamino)-2-fluorophenyl]-N,N-dimethyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 66679239
(5S)-5-ethyl-2-[3-fluoro-4-(2-hydroxyethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66688354

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid (CID 66687573) is 2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is CC1COCCN1c1nc(-c2c(F)cc(N)cc2F)nc2c1CN(C(=O)O)C2.
What is the InChIKey of 2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
The InChIKey is UMLWZHALIPTTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-9-8-28-3-2-25(9)17-11-6-24(18(26)27)7-14(11)22-16(23-17)15-12(19)4-10(21)5-13(15)20/h4-5,9H,2-3,6-8,21H2,1H3,(H,26,27).
What are the key properties of 2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid?
2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid has a molecular weight of 391.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,6-difluorophenyl)-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 66687573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).