8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one

C23H24ClN5O3 — CID 59535857

IUPAC8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCNC1CCN(c2ccc(-c3nc(=O)n(CCOC)c4c3oc3ccc(Cl)cc34)cn2)C1
InChIInChI=1S/C23H24ClN5O3/c1-25-16-7-8-28(13-16)19-6-3-14(12-26-19)20-22-21(29(9-10-31-2)23(30)27-20)17-11-15(24)4-5-18(17)32-22/h3-6,11-12,16,25H,7-10,13H2,1-2H3
InChIKeyWOWSXZRUZKYESF-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.30
Rot. Bonds6

About 8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one

8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 59535857) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID59535857
Molecular FormulaC23H24ClN5O3
Molecular Weight453.93 g/mol
Exact Mass453.16
IUPAC Name8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCNC1CCN(c2ccc(-c3nc(=O)n(CCOC)c4c3oc3ccc(Cl)cc34)cn2)C1
InChIInChI=1S/C23H24ClN5O3/c1-25-16-7-8-28(13-16)19-6-3-14(12-26-19)20-22-21(29(9-10-31-2)23(30)27-20)17-11-15(24)4-5-18(17)32-22/h3-6,11-12,16,25H,7-10,13H2,1-2H3
InChIKeyWOWSXZRUZKYESF-UHFFFAOYSA-N
XLogP3.30
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 59535857) is 8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one is CNC1CCN(c2ccc(-c3nc(=O)n(CCOC)c4c3oc3ccc(Cl)cc34)cn2)C1.
What is the InChIKey of 8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is WOWSXZRUZKYESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-25-16-7-8-28(13-16)19-6-3-14(12-26-19)20-22-21(29(9-10-31-2)23(30)27-20)17-11-15(24)4-5-18(17)32-22/h3-6,11-12,16,25H,7-10,13H2,1-2H3.
What are the key properties of 8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 453.93 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2-methoxyethyl)-4-[6-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 59535857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).