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

C20H20N6O — CID 52936036

IUPACN-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(Cc3c[nH]c4ncc(C)cc34)cn2)cn1
InChIInChI=1S/C20H20N6O/c1-13-5-17-16(12-23-19(17)22-7-13)6-15-10-25-20(26-11-15)24-9-14-3-4-18(27-2)21-8-14/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyONKIUNVOKOYXEB-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.27
Rot. Bonds6

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

N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine (PubChem CID 52936036) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine
PubChem CID52936036
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC NameN-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2ncc(Cc3c[nH]c4ncc(C)cc34)cn2)cn1
InChIInChI=1S/C20H20N6O/c1-13-5-17-16(12-23-19(17)22-7-13)6-15-10-25-20(26-11-15)24-9-14-3-4-18(27-2)21-8-14/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyONKIUNVOKOYXEB-UHFFFAOYSA-N
XLogP3.27
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine (CID 52936036) is N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine is COc1ccc(CNc2ncc(Cc3c[nH]c4ncc(C)cc34)cn2)cn1.
What is the InChIKey of N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine?
The InChIKey is ONKIUNVOKOYXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-13-5-17-16(12-23-19(17)22-7-13)6-15-10-25-20(26-11-15)24-9-14-3-4-18(27-2)21-8-14/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine?
N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine has a molecular weight of 360.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 52936036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).