4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol

C27H33FN6O — CID 146504410

IUPAC4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCCCCN1CCC(c2cn(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc23)CC1
InChIInChI=1S/C27H33FN6O/c1-3-4-11-33-12-8-18(9-13-33)22-17-34(25-23(28)16-31-26(29)32-25)24-14-20(30-15-21(22)24)7-10-27(2,35)19-5-6-19/h14-19,35H,3-6,8-9,11-13H2,1-2H3,(H2,29,31,32)
InChIKeyLFAGRYKDYZADNG-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.03
Rot. Bonds6

About 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol

4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 146504410) has the molecular formula C27H33FN6O and a molecular weight of 476.60 g/mol. Its IUPAC name is 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID146504410
Molecular FormulaC27H33FN6O
Molecular Weight476.60 g/mol
Exact Mass476.27
IUPAC Name4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCCCCN1CCC(c2cn(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc23)CC1
InChIInChI=1S/C27H33FN6O/c1-3-4-11-33-12-8-18(9-13-33)22-17-34(25-23(28)16-31-26(29)32-25)24-14-20(30-15-21(22)24)7-10-27(2,35)19-5-6-19/h14-19,35H,3-6,8-9,11-13H2,1-2H3,(H2,29,31,32)
InChIKeyLFAGRYKDYZADNG-UHFFFAOYSA-N
XLogP4.03
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?
The IUPAC name of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol (CID 146504410) is 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol.
What is the SMILES notation for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?
The canonical SMILES for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol is CCCCN1CCC(c2cn(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc23)CC1.
What is the InChIKey of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is LFAGRYKDYZADNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O/c1-3-4-11-33-12-8-18(9-13-33)22-17-34(25-23(28)16-31-26(29)32-25)24-14-20(30-15-21(22)24)7-10-27(2,35)19-5-6-19/h14-19,35H,3-6,8-9,11-13H2,1-2H3,(H2,29,31,32).
What are the key properties of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?
4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 476.60 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(1-butylpiperidin-4-yl)pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 146504410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).