5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine

C26H34ClN5O — CID 90413100

IUPAC5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCC5CCOC(C)(C)C5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C26H34ClN5O/c1-26(2)15-17(9-13-33-26)16-29-23-5-4-21(27)24(31-23)19-6-10-28-25-20(19)14-22(30-25)18-7-11-32(3)12-8-18/h4-6,10,14,17-18H,7-9,11-13,15-16H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyCHEHSFYHPMLKLN-UHFFFAOYSA-N
MW468.05 g/mol
LogP5.70
Rot. Bonds5

About 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine

5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (PubChem CID 90413100) has the molecular formula C26H34ClN5O and a molecular weight of 468.05 g/mol. Its IUPAC name is 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
PubChem CID90413100
Molecular FormulaC26H34ClN5O
Molecular Weight468.05 g/mol
Exact Mass467.25
IUPAC Name5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCC5CCOC(C)(C)C5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C26H34ClN5O/c1-26(2)15-17(9-13-33-26)16-29-23-5-4-21(27)24(31-23)19-6-10-28-25-20(19)14-22(30-25)18-7-11-32(3)12-8-18/h4-6,10,14,17-18H,7-9,11-13,15-16H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyCHEHSFYHPMLKLN-UHFFFAOYSA-N
XLogP5.70
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.05
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The IUPAC name of 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (CID 90413100) is 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is CN1CCC(c2cc3c(-c4nc(NCC5CCOC(C)(C)C5)ccc4Cl)ccnc3[nH]2)CC1.
What is the InChIKey of 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The InChIKey is CHEHSFYHPMLKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O/c1-26(2)15-17(9-13-33-26)16-29-23-5-4-21(27)24(31-23)19-6-10-28-25-20(19)14-22(30-25)18-7-11-32(3)12-8-18/h4-6,10,14,17-18H,7-9,11-13,15-16H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine has a molecular weight of 468.05 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is sourced from PubChem (CID 90413100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).