5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

C22H26FN5O — CID 66959502

IUPAC5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCNc1nc(-c2ccc(C3CCN(C)CC3)c(F)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H26FN5O/c1-4-24-21-20-19(25-13-28(3)22(20)29)12-18(26-21)15-5-6-16(17(23)11-15)14-7-9-27(2)10-8-14/h5-6,11-14H,4,7-10H2,1-3H3,(H,24,26)
InChIKeyHNXLRESWSYXTNA-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.38
Rot. Bonds4

About 5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one

5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959502) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959502
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCCNc1nc(-c2ccc(C3CCN(C)CC3)c(F)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H26FN5O/c1-4-24-21-20-19(25-13-28(3)22(20)29)12-18(26-21)15-5-6-16(17(23)11-15)14-7-9-27(2)10-8-14/h5-6,11-14H,4,7-10H2,1-3H3,(H,24,26)
InChIKeyHNXLRESWSYXTNA-UHFFFAOYSA-N
XLogP3.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959502) is 5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is CCNc1nc(-c2ccc(C3CCN(C)CC3)c(F)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HNXLRESWSYXTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-4-24-21-20-19(25-13-28(3)22(20)29)12-18(26-21)15-5-6-16(17(23)11-15)14-7-9-27(2)10-8-14/h5-6,11-14H,4,7-10H2,1-3H3,(H,24,26).
What are the key properties of 5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one?
5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 395.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).