5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C27H28FN9O2 — CID 134455445

IUPAC5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOc1c(Nc2cc(Nc3cc(C)c(F)cn3)nc3c2ncn3C2CCCCO2)cccc1-c1ncn(C)n1
InChIInChI=1S/C27H28FN9O2/c1-16-11-21(29-13-18(16)28)33-22-12-20(24-27(34-22)37(15-30-24)23-9-4-5-10-39-23)32-19-8-6-7-17(25(19)38-3)26-31-14-36(2)35-26/h6-8,11-15,23H,4-5,9-10H2,1-3H3,(H2,29,32,33,34)
InChIKeyPFIDHKLMYUUJTN-UHFFFAOYSA-N
MW529.58 g/mol
LogP5.26
Rot. Bonds7

About 5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455445) has the molecular formula C27H28FN9O2 and a molecular weight of 529.58 g/mol. Its IUPAC name is 5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455445
Molecular FormulaC27H28FN9O2
Molecular Weight529.58 g/mol
Exact Mass529.23
IUPAC Name5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOc1c(Nc2cc(Nc3cc(C)c(F)cn3)nc3c2ncn3C2CCCCO2)cccc1-c1ncn(C)n1
InChIInChI=1S/C27H28FN9O2/c1-16-11-21(29-13-18(16)28)33-22-12-20(24-27(34-22)37(15-30-24)23-9-4-5-10-39-23)32-19-8-6-7-17(25(19)38-3)26-31-14-36(2)35-26/h6-8,11-15,23H,4-5,9-10H2,1-3H3,(H2,29,32,33,34)
InChIKeyPFIDHKLMYUUJTN-UHFFFAOYSA-N
XLogP5.26
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134455445) is 5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is COc1c(Nc2cc(Nc3cc(C)c(F)cn3)nc3c2ncn3C2CCCCO2)cccc1-c1ncn(C)n1.
What is the InChIKey of 5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is PFIDHKLMYUUJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O2/c1-16-11-21(29-13-18(16)28)33-22-12-20(24-27(34-22)37(15-30-24)23-9-4-5-10-39-23)32-19-8-6-7-17(25(19)38-3)26-31-14-36(2)35-26/h6-8,11-15,23H,4-5,9-10H2,1-3H3,(H2,29,32,33,34).
What are the key properties of 5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 529.58 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(5-fluoro-4-methyl-2-pyridinyl)-7-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).