2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one

C30H29N7O3 — CID 118714682

IUPAC2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one
SMILESCn1cc(-c2cnc(N3CCO[C@H](Cn4nc(-c5ccc(OCc6ccccc6)cc5)ccc4=O)C3)nc2)cn1
InChIInChI=1S/C30H29N7O3/c1-35-18-25(17-33-35)24-15-31-30(32-16-24)36-13-14-39-27(19-36)20-37-29(38)12-11-28(34-37)23-7-9-26(10-8-23)40-21-22-5-3-2-4-6-22/h2-12,15-18,27H,13-14,19-21H2,1H3/t27-/m0/s1
InChIKeyRBIQCGFCXSOQEO-MHZLTWQESA-N
MW535.61 g/mol
LogP3.59
Rot. Bonds8

About 2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one

2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one (PubChem CID 118714682) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one
PubChem CID118714682
Molecular FormulaC30H29N7O3
Molecular Weight535.61 g/mol
Exact Mass535.23
IUPAC Name2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one
SMILESCn1cc(-c2cnc(N3CCO[C@H](Cn4nc(-c5ccc(OCc6ccccc6)cc5)ccc4=O)C3)nc2)cn1
InChIInChI=1S/C30H29N7O3/c1-35-18-25(17-33-35)24-15-31-30(32-16-24)36-13-14-39-27(19-36)20-37-29(38)12-11-28(34-37)23-7-9-26(10-8-23)40-21-22-5-3-2-4-6-22/h2-12,15-18,27H,13-14,19-21H2,1H3/t27-/m0/s1
InChIKeyRBIQCGFCXSOQEO-MHZLTWQESA-N
XLogP3.59
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-[4-(3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]ethyl]morpholine
CID 5329447
5-(6-(4-(2-morpholinoethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)pyridin-2(1H)-one
CID 50899556
6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-pyrimidin-2-ylpyridazin-3-one
CID 24992519
2-[[3-[5-[3-(Dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 25172983
3-[1-[[(2S)-4-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 72192349
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 5636860
[1-Benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 16298601
4-[6-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-pyridin-2-one
CID 52944426
4-[7-(4-Phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]morpholine
CID 1476936
(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 25096320
3-Phenyl-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)pyrazolo[1,5-a]pyrimidine
CID 44577720
N-propan-2-yl-2-(4-propylphenoxy)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]acetamide
CID 162665412

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one (CID 118714682) is 2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one is Cn1cc(-c2cnc(N3CCO[C@H](Cn4nc(-c5ccc(OCc6ccccc6)cc5)ccc4=O)C3)nc2)cn1.
What is the InChIKey of 2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one?
The InChIKey is RBIQCGFCXSOQEO-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29N7O3/c1-35-18-25(17-33-35)24-15-31-30(32-16-24)36-13-14-39-27(19-36)20-37-29(38)12-11-28(34-37)23-7-9-26(10-8-23)40-21-22-5-3-2-4-6-22/h2-12,15-18,27H,13-14,19-21H2,1H3/t27-/m0/s1.
What are the key properties of 2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one?
2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one has a molecular weight of 535.61 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-(4-phenylmethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 118714682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).