4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

C22H24FN5O2 — CID 86301639

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCOCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC(C)(O)C3CC3)ncc21
InChIInChI=1S/C22H24FN5O2/c1-22(29,14-4-5-14)7-6-15-10-16-17(20-18(23)11-26-21(24)27-20)13-28(8-3-9-30-2)19(16)12-25-15/h10-14,29H,3-5,8-9H2,1-2H3,(H2,24,26,27)
InChIKeyPLXODWGVLDXGTD-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.76
Rot. Bonds6

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86301639) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID86301639
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCOCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC(C)(O)C3CC3)ncc21
InChIInChI=1S/C22H24FN5O2/c1-22(29,14-4-5-14)7-6-15-10-16-17(20-18(23)11-26-21(24)27-20)13-28(8-3-9-30-2)19(16)12-25-15/h10-14,29H,3-5,8-9H2,1-2H3,(H2,24,26,27)
InChIKeyPLXODWGVLDXGTD-UHFFFAOYSA-N
XLogP2.76
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86301639) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is COCCCn1cc(-c2nc(N)ncc2F)c2cc(C#CC(C)(O)C3CC3)ncc21.
What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is PLXODWGVLDXGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-22(29,14-4-5-14)7-6-15-10-16-17(20-18(23)11-26-21(24)27-20)13-28(8-3-9-30-2)19(16)12-25-15/h10-14,29H,3-5,8-9H2,1-2H3,(H2,24,26,27).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 409.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86301639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).