methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate

C22H23N7O3 — CID 59244356

IUPACmethyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C22H23N7O3/c1-31-20(30)14-3-2-4-16(11-14)29-6-5-17-18(15-12-24-21(23)25-13-15)26-22(27-19(17)29)28-7-9-32-10-8-28/h2-4,11-13H,5-10H2,1H3,(H2,23,24,25)
InChIKeyZECFUDVAUQGRIY-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.83
Rot. Bonds4

About methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate

methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate (PubChem CID 59244356) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate
PubChem CID59244356
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Namemethyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)c1
InChIInChI=1S/C22H23N7O3/c1-31-20(30)14-3-2-4-16(11-14)29-6-5-17-18(15-12-24-21(23)25-13-15)26-22(27-19(17)29)28-7-9-32-10-8-28/h2-4,11-13H,5-10H2,1H3,(H2,23,24,25)
InChIKeyZECFUDVAUQGRIY-UHFFFAOYSA-N
XLogP1.83
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate
CID 59245015
N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 59244894
N-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetamide
CID 59244650
3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 59244440
3-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 59244278
[5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 59244568
N-[2-[[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]sulfanyl]ethyl]acetamide
CID 59244937
1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethanone
CID 59244458
5-(2-morpholin-4-yl-4-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)pyrimidin-2-amine
CID 59244878
4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 67385184
5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 45258864
4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbothioic S-acid;benzamide
CID 87380318

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
The IUPAC name of methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate (CID 59244356) is methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
The canonical SMILES for methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate is COC(=O)c1cccc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)c1.
What is the InChIKey of methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
The InChIKey is ZECFUDVAUQGRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-31-20(30)14-3-2-4-16(11-14)29-6-5-17-18(15-12-24-21(23)25-13-15)26-22(27-19(17)29)28-7-9-32-10-8-28/h2-4,11-13H,5-10H2,1H3,(H2,23,24,25).
What are the key properties of methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate?
methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate has a molecular weight of 433.47 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 59244356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).