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

C26H35N5O — CID 86292628

IUPACN-[(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(-c4cccc(NCC5CCOC(C)(C)C5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H35N5O/c1-26(2)16-18(10-14-32-26)17-28-24-6-4-5-22(29-24)20-7-11-27-25-21(20)15-23(30-25)19-8-12-31(3)13-9-19/h4-7,11,15,18-19H,8-10,12-14,16-17H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyVCCUGUXDENKLRE-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.05
Rot. Bonds5

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

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 86292628) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 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 NameN-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
PubChem CID86292628
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC NameN-[(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(-c4cccc(NCC5CCOC(C)(C)C5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H35N5O/c1-26(2)16-18(10-14-32-26)17-28-24-6-4-5-22(29-24)20-7-11-27-25-21(20)15-23(30-25)19-8-12-31(3)13-9-19/h4-7,11,15,18-19H,8-10,12-14,16-17H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyVCCUGUXDENKLRE-UHFFFAOYSA-N
XLogP5.05
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 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 86292628) is 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 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 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(-c4cccc(NCC5CCOC(C)(C)C5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 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 VCCUGUXDENKLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-26(2)16-18(10-14-32-26)17-28-24-6-4-5-22(29-24)20-7-11-27-25-21(20)15-23(30-25)19-8-12-31(3)13-9-19/h4-7,11,15,18-19H,8-10,12-14,16-17H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of N-[(2,2-dimethyloxan-4-yl)methyl]-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
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 433.60 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 86292628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).