N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

C22H22FN5O — CID 67201044

IUPACN-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(C)n1
InChIInChI=1S/C22H22FN5O/c1-13-6-19-16(10-26-21(19)25-9-13)7-15-4-5-20(28-14(15)2)24-11-17-8-18(23)12-27-22(17)29-3/h4-6,8-10,12H,7,11H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyVVJNYWNROABROC-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.32
Rot. Bonds6

About N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 67201044) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID67201044
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCOc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(C)n1
InChIInChI=1S/C22H22FN5O/c1-13-6-19-16(10-26-21(19)25-9-13)7-15-4-5-20(28-14(15)2)24-11-17-8-18(23)12-27-22(17)29-3/h4-6,8-10,12H,7,11H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyVVJNYWNROABROC-UHFFFAOYSA-N
XLogP4.32
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 67201044) is N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(C)n1.
What is the InChIKey of N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is VVJNYWNROABROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-13-6-19-16(10-26-21(19)25-9-13)7-15-4-5-20(28-14(15)2)24-11-17-8-18(23)12-27-22(17)29-3/h4-6,8-10,12H,7,11H2,1-3H3,(H,24,28)(H,25,26).
What are the key properties of N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 391.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-6-methyl-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 67201044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).