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

C20H18ClN5 — CID 71761209

IUPACN-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3)c2c1
InChIInChI=1S/C20H18ClN5/c1-13-6-17-16(12-26-20(17)25-8-13)7-14-3-5-19(23-9-14)24-11-15-2-4-18(21)22-10-15/h2-6,8-10,12H,7,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyMBGJQGDNSOPBDU-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.52
Rot. Bonds5

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

N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 71761209) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID71761209
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3)c2c1
InChIInChI=1S/C20H18ClN5/c1-13-6-17-16(12-26-20(17)25-8-13)7-14-3-5-19(23-9-14)24-11-15-2-4-18(21)22-10-15/h2-6,8-10,12H,7,11H2,1H3,(H,23,24)(H,25,26)
InChIKeyMBGJQGDNSOPBDU-UHFFFAOYSA-N
XLogP4.52
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]pyridin-2-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 71761209) is N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-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]pyridin-2-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is Cc1cnc2[nH]cc(Cc3ccc(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]pyridin-2-amine?
The InChIKey is MBGJQGDNSOPBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5/c1-13-6-17-16(12-26-20(17)25-8-13)7-14-3-5-19(23-9-14)24-11-15-2-4-18(21)22-10-15/h2-6,8-10,12H,7,11H2,1H3,(H,23,24)(H,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]pyridin-2-amine?
N-[(6-chloro-3-pyridinyl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 363.85 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]pyridin-2-amine is sourced from PubChem (CID 71761209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).