5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine

C24H22ClN9O2S — CID 134439061

About 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine

5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine (PubChem CID 134439061) has the molecular formula C24H22ClN9O2S and a molecular weight of 536.02 g/mol. Its IUPAC name is 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine
• PubChem CID: 134439061
• Molecular Formula: C24H22ClN9O2S
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.13
• IUPAC Name: 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine
• SMILES: COCc1ccnc(Nc2cc(Nc3cccc(-c4nnn(C)n4)c3OC)c(-c3ncc(Cl)s3)cn2)c1
• InChI: InChI=1S/C24H22ClN9O2S/c1-34-32-23(31-33-34)15-5-4-6-17(22(15)36-3)29-18-10-21(27-11-16(18)24-28-12-19(25)37-24)30-20-9-14(13-35-2)7-8-26-20/h4-12H,13H2,1-3H3,(H2,26,27,29,30)
• InChIKey: GEFVFUOBBXUKAF-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 124.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine?

The IUPAC name of 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine (CID 134439061) is 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine.

What is the SMILES notation for 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine?

The canonical SMILES for 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine is COCc1ccnc(Nc2cc(Nc3cccc(-c4nnn(C)n4)c3OC)c(-c3ncc(Cl)s3)cn2)c1.

What is the InChIKey of 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine?

The InChIKey is GEFVFUOBBXUKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN9O2S/c1-34-32-23(31-33-34)15-5-4-6-17(22(15)36-3)29-18-10-21(27-11-16(18)24-28-12-19(25)37-24)30-20-9-14(13-35-2)7-8-26-20/h4-12H,13H2,1-3H3,(H2,26,27,29,30).

What are the key properties of 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine?

5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine has a molecular weight of 536.02 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-1,3-thiazol-2-yl)-2-N-[4-(methoxymethyl)-2-pyridinyl]-4-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]pyridine-2,4-diamine is sourced from PubChem (CID 134439061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).