4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one

C26H25ClFN7O2 — CID 168887422

IUPAC4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one
SMILESCn1ncc2c(-c3ccc(Cl)cc3F)nc(N3C[C@@H](c4cnn(C5CC5)c4)O[C@@H](C4CC4)C3)nc2c1=O
InChIInChI=1S/C26H25ClFN7O2/c1-33-25(36)24-19(10-29-33)23(18-7-4-16(27)8-20(18)28)31-26(32-24)34-12-21(14-2-3-14)37-22(13-34)15-9-30-35(11-15)17-5-6-17/h4,7-11,14,17,21-22H,2-3,5-6,12-13H2,1H3/t21-,22+/m1/s1
InChIKeyUAUMUIOQDNKSNO-YADHBBJMSA-N
MW521.98 g/mol
LogP4.07
Rot. Bonds5

About 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one

4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one (PubChem CID 168887422) has the molecular formula C26H25ClFN7O2 and a molecular weight of 521.98 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one
PubChem CID168887422
Molecular FormulaC26H25ClFN7O2
Molecular Weight521.98 g/mol
Exact Mass521.17
IUPAC Name4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one
SMILESCn1ncc2c(-c3ccc(Cl)cc3F)nc(N3C[C@@H](c4cnn(C5CC5)c4)O[C@@H](C4CC4)C3)nc2c1=O
InChIInChI=1S/C26H25ClFN7O2/c1-33-25(36)24-19(10-29-33)23(18-7-4-16(27)8-20(18)28)31-26(32-24)34-12-21(14-2-3-14)37-22(13-34)15-9-30-35(11-15)17-5-6-17/h4,7-11,14,17,21-22H,2-3,5-6,12-13H2,1H3/t21-,22+/m1/s1
InChIKeyUAUMUIOQDNKSNO-YADHBBJMSA-N
XLogP4.07
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one with MolForge

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Related Compounds

8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 172612068
8-(4-chloro-2-fluorophenyl)-6-[(2R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyl-morpholin-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 172612124
4-(4-chloro-2-fluorophenyl)-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157044458
4-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-propan-2-yl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157044816
4-(4-chloro-2-fluorophenyl)-2-methyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157045106
4-(4-chloro-2-fluorophenyl)-2-ethyl-6-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157045148
4-(4-chloro-2-fluorophenyl)-6-[2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-2-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157045336
4-(4-chloro-2-fluorophenyl)-2-ethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157045590
4-(4-chloro-2-fluorophenyl)-2-ethyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157045675
4-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-2-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157045677
4-(4-chloro-2-fluorophenyl)-6-[(2R)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-2-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157045803
4-(4-chloro-2-fluorophenyl)-2-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 157045830

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one (CID 168887422) is 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one is Cn1ncc2c(-c3ccc(Cl)cc3F)nc(N3C[C@@H](c4cnn(C5CC5)c4)O[C@@H](C4CC4)C3)nc2c1=O.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The InChIKey is UAUMUIOQDNKSNO-YADHBBJMSA-N. The full InChI is InChI=1S/C26H25ClFN7O2/c1-33-25(36)24-19(10-29-33)23(18-7-4-16(27)8-20(18)28)31-26(32-24)34-12-21(14-2-3-14)37-22(13-34)15-9-30-35(11-15)17-5-6-17/h4,7-11,14,17,21-22H,2-3,5-6,12-13H2,1H3/t21-,22+/m1/s1.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one has a molecular weight of 521.98 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-2-[(2S,6R)-2-cyclopropyl-6-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 168887422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).