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

C18H21ClN6 — CID 126687028

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine
SMILESCN1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C18H21ClN6/c1-25-6-2-3-12(11-25)8-21-16-4-5-20-18(24-16)15-10-23-17-14(15)7-13(19)9-22-17/h4-5,7,9-10,12H,2-3,6,8,11H2,1H3,(H,22,23)(H,20,21,24)
InChIKeyVONOFBTWVBKGKE-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.43
Rot. Bonds4

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

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine (PubChem CID 126687028) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine
PubChem CID126687028
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine
SMILESCN1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C18H21ClN6/c1-25-6-2-3-12(11-25)8-21-16-4-5-20-18(24-16)15-10-23-17-14(15)7-13(19)9-22-17/h4-5,7,9-10,12H,2-3,6,8,11H2,1H3,(H,22,23)(H,20,21,24)
InChIKeyVONOFBTWVBKGKE-UHFFFAOYSA-N
XLogP3.43
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine (CID 126687028) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine is CN1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine?
The InChIKey is VONOFBTWVBKGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-25-6-2-3-12(11-25)8-21-16-4-5-20-18(24-16)15-10-23-17-14(15)7-13(19)9-22-17/h4-5,7,9-10,12H,2-3,6,8,11H2,1H3,(H,22,23)(H,20,21,24).
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine has a molecular weight of 356.86 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 126687028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).