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

C20H19ClN6 — CID 67201463

IUPAC5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine
SMILESCc1cccc(CCNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)n1
InChIInChI=1S/C20H19ClN6/c1-13-3-2-4-17(27-13)5-6-22-20-25-9-14(10-26-20)7-15-11-23-19-18(15)8-16(21)12-24-19/h2-4,8-12H,5-7H2,1H3,(H,23,24)(H,22,25,26)
InChIKeySUWSPBSLURIVTO-UHFFFAOYSA-N
MW378.87 g/mol
LogP3.96
Rot. Bonds6

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

5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine (PubChem CID 67201463) has the molecular formula C20H19ClN6 and a molecular weight of 378.87 g/mol. Its IUPAC name is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine
PubChem CID67201463
Molecular FormulaC20H19ClN6
Molecular Weight378.87 g/mol
Exact Mass378.14
IUPAC Name5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine
SMILESCc1cccc(CCNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)n1
InChIInChI=1S/C20H19ClN6/c1-13-3-2-4-17(27-13)5-6-22-20-25-9-14(10-26-20)7-15-11-23-19-18(15)8-16(21)12-24-19/h2-4,8-12H,5-7H2,1H3,(H,23,24)(H,22,25,26)
InChIKeySUWSPBSLURIVTO-UHFFFAOYSA-N
XLogP3.96
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.87
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine (CID 67201463) is 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine is Cc1cccc(CCNc2ncc(Cc3c[nH]c4ncc(Cl)cc34)cn2)n1.
What is the InChIKey of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine?
The InChIKey is SUWSPBSLURIVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6/c1-13-3-2-4-17(27-13)5-6-22-20-25-9-14(10-26-20)7-15-11-23-19-18(15)8-16(21)12-24-19/h2-4,8-12H,5-7H2,1H3,(H,23,24)(H,22,25,26).
What are the key properties of 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine?
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine has a molecular weight of 378.87 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 67201463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).