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

C19H17ClN6 — CID 52936259

IUPACN-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine
SMILESCc1cnc2[nH]cc(Cc3cnc(NCc4ccc(Cl)nc4)nc3)c2c1
InChIInChI=1S/C19H17ClN6/c1-12-4-16-15(11-23-18(16)22-6-12)5-14-9-25-19(26-10-14)24-8-13-2-3-17(20)21-7-13/h2-4,6-7,9-11H,5,8H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyYJRASZMPGGZLLW-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.91
Rot. Bonds5

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

N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine (PubChem CID 52936259) has the molecular formula C19H17ClN6 and a molecular weight of 364.84 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine
PubChem CID52936259
Molecular FormulaC19H17ClN6
Molecular Weight364.84 g/mol
Exact Mass364.12
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine
SMILESCc1cnc2[nH]cc(Cc3cnc(NCc4ccc(Cl)nc4)nc3)c2c1
InChIInChI=1S/C19H17ClN6/c1-12-4-16-15(11-23-18(16)22-6-12)5-14-9-25-19(26-10-14)24-8-13-2-3-17(20)21-7-13/h2-4,6-7,9-11H,5,8H2,1H3,(H,22,23)(H,24,25,26)
InChIKeyYJRASZMPGGZLLW-UHFFFAOYSA-N
XLogP3.91
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine (CID 52936259) is N-[(6-chloro-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-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine is Cc1cnc2[nH]cc(Cc3cnc(NCc4ccc(Cl)nc4)nc3)c2c1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine?
The InChIKey is YJRASZMPGGZLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6/c1-12-4-16-15(11-23-18(16)22-6-12)5-14-9-25-19(26-10-14)24-8-13-2-3-17(20)21-7-13/h2-4,6-7,9-11H,5,8H2,1H3,(H,22,23)(H,24,25,26).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine?
N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine has a molecular weight of 364.84 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 52936259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).