4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one

C23H23ClFN7O3 — CID 168887330

IUPAC4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one
SMILESCOCn1cc([C@@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4cnn(C)c(=O)c4n3)C[C@H](C)O2)cn1
InChIInChI=1S/C23H23ClFN7O3/c1-13-9-31(11-19(35-13)14-7-27-32(10-14)12-34-3)23-28-20(16-5-4-15(24)6-18(16)25)17-8-26-30(2)22(33)21(17)29-23/h4-8,10,13,19H,9,11-12H2,1-3H3/t13-,19-/m0/s1
InChIKeyRSNQXSYRRXPAJX-DJJJIMSYSA-N
MW499.93 g/mol
LogP2.95
Rot. Bonds5

About 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one

4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one (PubChem CID 168887330) has the molecular formula C23H23ClFN7O3 and a molecular weight of 499.93 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one
PubChem CID168887330
Molecular FormulaC23H23ClFN7O3
Molecular Weight499.93 g/mol
Exact Mass499.15
IUPAC Name4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one
SMILESCOCn1cc([C@@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4cnn(C)c(=O)c4n3)C[C@H](C)O2)cn1
InChIInChI=1S/C23H23ClFN7O3/c1-13-9-31(11-19(35-13)14-7-27-32(10-14)12-34-3)23-28-20(16-5-4-15(24)6-18(16)25)17-8-26-30(2)22(33)21(17)29-23/h4-8,10,13,19H,9,11-12H2,1-3H3/t13-,19-/m0/s1
InChIKeyRSNQXSYRRXPAJX-DJJJIMSYSA-N
XLogP2.95
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one (CID 168887330) is 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one is COCn1cc([C@@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4cnn(C)c(=O)c4n3)C[C@H](C)O2)cn1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The InChIKey is RSNQXSYRRXPAJX-DJJJIMSYSA-N. The full InChI is InChI=1S/C23H23ClFN7O3/c1-13-9-31(11-19(35-13)14-7-27-32(10-14)12-34-3)23-28-20(16-5-4-15(24)6-18(16)25)17-8-26-30(2)22(33)21(17)29-23/h4-8,10,13,19H,9,11-12H2,1-3H3/t13-,19-/m0/s1.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one has a molecular weight of 499.93 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-2-[(2R,6S)-2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 168887330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).