3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C26H36ClFN6O3 — CID 18444878

IUPAC3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN(CC)CCCCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1c(F)c(O)cc(OC)c1Cl)C2
InChIInChI=1S/C26H36ClFN6O3/c1-4-32(5-2)13-9-8-12-29-25-30-15-17-16-33(23-21(27)20(37-3)14-19(35)22(23)28)26(36)34(24(17)31-25)18-10-6-7-11-18/h14-15,18,35H,4-13,16H2,1-3H3,(H,29,30,31)
InChIKeyAGBIMGSMBYVAJD-UHFFFAOYSA-N
MW535.06 g/mol
LogP5.41
Rot. Bonds11

About 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444878) has the molecular formula C26H36ClFN6O3 and a molecular weight of 535.06 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444878
Molecular FormulaC26H36ClFN6O3
Molecular Weight535.06 g/mol
Exact Mass534.25
IUPAC Name3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN(CC)CCCCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1c(F)c(O)cc(OC)c1Cl)C2
InChIInChI=1S/C26H36ClFN6O3/c1-4-32(5-2)13-9-8-12-29-25-30-15-17-16-33(23-21(27)20(37-3)14-19(35)22(23)28)26(36)34(24(17)31-25)18-10-6-7-11-18/h14-15,18,35H,4-13,16H2,1-3H3,(H,29,30,31)
InChIKeyAGBIMGSMBYVAJD-UHFFFAOYSA-N
XLogP5.41
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.06
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444878) is 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN(CC)CCCCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1c(F)c(O)cc(OC)c1Cl)C2.
What is the InChIKey of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is AGBIMGSMBYVAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN6O3/c1-4-32(5-2)13-9-8-12-29-25-30-15-17-16-33(23-21(27)20(37-3)14-19(35)22(23)28)26(36)34(24(17)31-25)18-10-6-7-11-18/h14-15,18,35H,4-13,16H2,1-3H3,(H,29,30,31).
What are the key properties of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 535.06 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).