methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate

C21H30N6O4 — CID 118313714

IUPACmethyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2nccnc21
InChIInChI=1S/C21H30N6O4/c1-14(27(15-4-5-15)20(28)17-12-22-9-11-31-17)16-13-26(10-3-6-25-21(29)30-2)19-18(16)23-7-8-24-19/h7-8,13-15,17,22H,3-6,9-12H2,1-2H3,(H,25,29)/t14-,17-/m1/s1
InChIKeyUMHNECZGRKOOCF-RHSMWYFYSA-N
MW430.51 g/mol
LogP1.22
Rot. Bonds8

About methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate

methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate (PubChem CID 118313714) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate
PubChem CID118313714
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Namemethyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2nccnc21
InChIInChI=1S/C21H30N6O4/c1-14(27(15-4-5-15)20(28)17-12-22-9-11-31-17)16-13-26(10-3-6-25-21(29)30-2)19-18(16)23-7-8-24-19/h7-8,13-15,17,22H,3-6,9-12H2,1-2H3,(H,25,29)/t14-,17-/m1/s1
InChIKeyUMHNECZGRKOOCF-RHSMWYFYSA-N
XLogP1.22
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate (CID 118313714) is methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate is COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2nccnc21.
What is the InChIKey of methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate?
The InChIKey is UMHNECZGRKOOCF-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-14(27(15-4-5-15)20(28)17-12-22-9-11-31-17)16-13-26(10-3-6-25-21(29)30-2)19-18(16)23-7-8-24-19/h7-8,13-15,17,22H,3-6,9-12H2,1-2H3,(H,25,29)/t14-,17-/m1/s1.
What are the key properties of methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate?
methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate has a molecular weight of 430.51 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[7-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyrazin-5-yl]propyl]carbamate is sourced from PubChem (CID 118313714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).