6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C29H29N5O4 — CID 121467620

IUPAC6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCOc1nccc(C(C)Nc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)n1
InChIInChI=1S/C29H29N5O4/c1-18(24-8-9-30-29(33-24)36-2)31-21-6-7-26-20(15-21)14-19-4-3-5-23(28(19)38-26)25-16-22(17-27(35)32-25)34-10-12-37-13-11-34/h3-9,15-18,31H,10-14H2,1-2H3,(H,32,35)
InChIKeyPQBBBFANFZYCGV-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.55
Rot. Bonds6

About 6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121467620) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121467620
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCOc1nccc(C(C)Nc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)n1
InChIInChI=1S/C29H29N5O4/c1-18(24-8-9-30-29(33-24)36-2)31-21-6-7-26-20(15-21)14-19-4-3-5-23(28(19)38-26)25-16-22(17-27(35)32-25)34-10-12-37-13-11-34/h3-9,15-18,31H,10-14H2,1-2H3,(H,32,35)
InChIKeyPQBBBFANFZYCGV-UHFFFAOYSA-N
XLogP4.55
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121467620) is 6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is COc1nccc(C(C)Nc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)n1.
What is the InChIKey of 6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is PQBBBFANFZYCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-18(24-8-9-30-29(33-24)36-2)31-21-6-7-26-20(15-21)14-19-4-3-5-23(28(19)38-26)25-16-22(17-27(35)32-25)34-10-12-37-13-11-34/h3-9,15-18,31H,10-14H2,1-2H3,(H,32,35).
What are the key properties of 6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 511.58 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[1-(2-methoxypyrimidin-4-yl)ethylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121467620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).