methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

C20H26N8O3 — CID 118444228

IUPACmethyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C20H26N8O3/c1-30-20(29)27-4-2-14(12-27)28-5-3-15-16(13-10-22-18(21)23-11-13)24-19(25-17(15)28)26-6-8-31-9-7-26/h10-11,14H,2-9,12H2,1H3,(H2,21,22,23)/t14-/m0/s1
InChIKeyMEVNCKOAEZKXHF-AWEZNQCLSA-N
MW426.48 g/mol
LogP0.56
Rot. Bonds3

About methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (PubChem CID 118444228) has the molecular formula C20H26N8O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
PubChem CID118444228
Molecular FormulaC20H26N8O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Namemethyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C20H26N8O3/c1-30-20(29)27-4-2-14(12-27)28-5-3-15-16(13-10-22-18(21)23-11-13)24-19(25-17(15)28)26-6-8-31-9-7-26/h10-11,14H,2-9,12H2,1H3,(H2,21,22,23)/t14-/m0/s1
InChIKeyMEVNCKOAEZKXHF-AWEZNQCLSA-N
XLogP0.56
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (CID 118444228) is methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.
What is the InChIKey of methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
The InChIKey is MEVNCKOAEZKXHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N8O3/c1-30-20(29)27-4-2-14(12-27)28-5-3-15-16(13-10-22-18(21)23-11-13)24-19(25-17(15)28)26-6-8-31-9-7-26/h10-11,14H,2-9,12H2,1H3,(H2,21,22,23)/t14-/m0/s1.
What are the key properties of methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?
methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118444228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).