4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol

C22H26N6O — CID 171342554

IUPAC4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol
SMILESCN1CCC[C@@H](c2cn(-c3ccnc(N)n3)c3cc(C#CC(C)(C)O)ncc23)C1
InChIInChI=1S/C22H26N6O/c1-22(2,29)8-6-16-11-19-17(12-25-16)18(15-5-4-10-27(3)13-15)14-28(19)20-7-9-24-21(23)26-20/h7,9,11-12,14-15,29H,4-5,10,13H2,1-3H3,(H2,23,24,26)/t15-/m1/s1
InChIKeyNCHXPUWCNFDAKF-OAHLLOKOSA-N
MW390.49 g/mol
LogP2.33
Rot. Bonds2

About 4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol

4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol (PubChem CID 171342554) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol
PubChem CID171342554
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol
SMILESCN1CCC[C@@H](c2cn(-c3ccnc(N)n3)c3cc(C#CC(C)(C)O)ncc23)C1
InChIInChI=1S/C22H26N6O/c1-22(2,29)8-6-16-11-19-17(12-25-16)18(15-5-4-10-27(3)13-15)14-28(19)20-7-9-24-21(23)26-20/h7,9,11-12,14-15,29H,4-5,10,13H2,1-3H3,(H2,23,24,26)/t15-/m1/s1
InChIKeyNCHXPUWCNFDAKF-OAHLLOKOSA-N
XLogP2.33
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol (CID 171342554) is 4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol is CN1CCC[C@@H](c2cn(-c3ccnc(N)n3)c3cc(C#CC(C)(C)O)ncc23)C1.
What is the InChIKey of 4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is NCHXPUWCNFDAKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N6O/c1-22(2,29)8-6-16-11-19-17(12-25-16)18(15-5-4-10-27(3)13-15)14-28(19)20-7-9-24-21(23)26-20/h7,9,11-12,14-15,29H,4-5,10,13H2,1-3H3,(H2,23,24,26)/t15-/m1/s1.
What are the key properties of 4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol?
4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 390.49 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminopyrimidin-4-yl)-3-[(3S)-1-methylpiperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 171342554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).